Molecule SMILES: NC(CO)=[NH+]CC([O-])=O
Rotational constants A, B, C (GHz): 4.65635, 0.69104, 0.61294
Dipole moment mu (Debye): 6.6485
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1713.2629
Zero-point vibrational energy (Hartree): 0.134838
Internal energy at 0 K (Hartree): -492.321562
Internal energy at 298.15 K (Hartree): -492.311768
Enthalpy at 298.15 K (Hartree): -492.310823
Free energy at 298.15 K (Hartree): -492.357472
Heat capacity at 298.15 K (cal/mol K): 34.516
Atomization energy at 0 K (kcal/mol): -1613.219589979
Atomization energy at 298.15 K (kcal/mol): -1622.181673517
Atomization enthalpy at 298.15 K (kcal/mol): -1631.663962016
Atomization free energy at 298.15 K (kcal/mol): -1498.741240582