Molecule SMILES: NC1(C[NH2+]C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.02646, 2.12602, 1.54075
Dipole moment mu (Debye): 5.1344
Isotropic polarizability alpha (Bohr^3): 60.52
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 840.7866
Zero-point vibrational energy (Hartree): 0.132183
Internal energy at 0 K (Hartree): -417.063636
Internal energy at 298.15 K (Hartree): -417.056215
Enthalpy at 298.15 K (Hartree): -417.055271
Free energy at 298.15 K (Hartree): -417.095137
Heat capacity at 298.15 K (cal/mol K): 28.278
Atomization energy at 0 K (kcal/mol): -1491.892607356
Atomization energy at 298.15 K (kcal/mol): -1501.4552170071
Atomization enthalpy at 298.15 K (kcal/mol): -1510.345764519
Atomization free energy at 298.15 K (kcal/mol): -1384.030712855