Molecule SMILES: N=C1C=CCN1C=O
Rotational constants A, B, C (GHz): 3.80812, 1.99136, 1.31834
Dipole moment mu (Debye): 6.0463
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 867.803
Zero-point vibrational energy (Hartree): 0.10855
Internal energy at 0 K (Hartree): -378.758684
Internal energy at 298.15 K (Hartree): -378.751808
Enthalpy at 298.15 K (Hartree): -378.750864
Free energy at 298.15 K (Hartree): -378.790024
Heat capacity at 298.15 K (cal/mol K): 25.095
Atomization energy at 0 K (kcal/mol): -1437.550955465
Atomization energy at 298.15 K (kcal/mol): -1445.679079542
Atomization enthalpy at 298.15 K (kcal/mol): -1453.383635044
Atomization free energy at 298.15 K (kcal/mol): -1343.215017459