Molecule SMILES: NC=[NH+]C1=C([O-])C=CO1
Rotational constants A, B, C (GHz): 3.48655, 1.09004, 0.8314
Dipole moment mu (Debye): 6.2348
Isotropic polarizability alpha (Bohr^3): 92.35
HOMO energy (Hartree): -0.1532
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1168
Electronic spatial extent r2 (Bohr^2): 1306.7743
Zero-point vibrational energy (Hartree): 0.112977
Internal energy at 0 K (Hartree): -453.934267
Internal energy at 298.15 K (Hartree): -453.925916
Enthalpy at 298.15 K (Hartree): -453.924972
Free energy at 298.15 K (Hartree): -453.967677
Heat capacity at 298.15 K (cal/mol K): 30.595
Atomization energy at 0 K (kcal/mol): -1507.206964501
Atomization energy at 298.15 K (kcal/mol): -1515.298065547
Atomization enthalpy at 298.15 K (kcal/mol): -1523.594989545
Atomization free energy at 298.15 K (kcal/mol): -1404.786828048