Molecule SMILES: [O-]C(=O)C(=[NH2+])NC1CC1
Rotational constants A, B, C (GHz): 3.76529, 0.9594, 0.8039
Dipole moment mu (Debye): 9.1244
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1391.4125
Zero-point vibrational energy (Hartree): 0.136082
Internal energy at 0 K (Hartree): -455.172789
Internal energy at 298.15 K (Hartree): -455.16396
Enthalpy at 298.15 K (Hartree): -455.163016
Free energy at 298.15 K (Hartree): -455.207165
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -1656.5390462851
Atomization energy at 298.15 K (kcal/mol): -1666.107303517
Atomization enthalpy at 298.15 K (kcal/mol): -1675.590219525
Atomization free energy at 298.15 K (kcal/mol): -1541.354121754