Molecule SMILES: CNC=[NH+]CC([O-])=O
Rotational constants A, B, C (GHz): 7.13565, 0.77978, 0.73595
Dipole moment mu (Debye): 7.4515
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1500.7405
Zero-point vibrational energy (Hartree): 0.129663
Internal energy at 0 K (Hartree): -417.096561
Internal energy at 298.15 K (Hartree): -417.087564
Enthalpy at 298.15 K (Hartree): -417.08662
Free energy at 298.15 K (Hartree): -417.13162
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -1512.553341181
Atomization energy at 298.15 K (kcal/mol): -1521.126996648
Atomization enthalpy at 298.15 K (kcal/mol): -1530.01754416
Atomization free energy at 298.15 K (kcal/mol): -1406.924123702