Molecule SMILES: NC(=O)C[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 4.32645, 0.68676, 0.65916
Dipole moment mu (Debye): 5.2745
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1661.6505
Zero-point vibrational energy (Hartree): 0.135561
Internal energy at 0 K (Hartree): -492.342034
Internal energy at 298.15 K (Hartree): -492.332411
Enthalpy at 298.15 K (Hartree): -492.331467
Free energy at 298.15 K (Hartree): -492.378137
Heat capacity at 298.15 K (cal/mol K): 33.595
Atomization energy at 0 K (kcal/mol): -1626.0659542271
Atomization energy at 298.15 K (kcal/mol): -1635.1353418041
Atomization enthalpy at 298.15 K (kcal/mol): -1644.618257812
Atomization free energy at 298.15 K (kcal/mol): -1511.708714067