Molecule SMILES: CN1C(CC1=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 2.72827, 1.34506, 1.0109
Dipole moment mu (Debye): 12.1153
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.1813
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1447
Electronic spatial extent r2 (Bohr^2): 1167.9405
Zero-point vibrational energy (Hartree): 0.134828
Internal energy at 0 K (Hartree): -455.144466
Internal energy at 298.15 K (Hartree): -455.135219
Enthalpy at 298.15 K (Hartree): -455.134275
Free energy at 298.15 K (Hartree): -455.179081
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -1638.7661088781
Atomization energy at 298.15 K (kcal/mol): -1648.0720673481
Atomization enthalpy at 298.15 K (kcal/mol): -1657.554983356
Atomization free energy at 298.15 K (kcal/mol): -1523.731158998