Molecule SMILES: N=C1C=CNN=C1C=O
Rotational constants A, B, C (GHz): 2.72983, 1.58559, 1.00301
Dipole moment mu (Debye): 6.44
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.1494
Electronic spatial extent r2 (Bohr^2): 1089.6112
Zero-point vibrational energy (Hartree): 0.102778
Internal energy at 0 K (Hartree): -432.876234
Internal energy at 298.15 K (Hartree): -432.868724
Enthalpy at 298.15 K (Hartree): -432.867779
Free energy at 298.15 K (Hartree): -432.9088
Heat capacity at 298.15 K (cal/mol K): 27.618
Atomization energy at 0 K (kcal/mol): -1458.862416123
Atomization energy at 298.15 K (kcal/mol): -1466.592699494
Atomization enthalpy at 298.15 K (kcal/mol): -1474.295999978
Atomization free energy at 298.15 K (kcal/mol): -1362.546059713