Molecule SMILES: O=C1NC2C=CC1C=C2
Rotational constants A, B, C (GHz): 2.7864, 1.80265, 1.79056
Dipole moment mu (Debye): 3.6404
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 862.5207
Zero-point vibrational energy (Hartree): 0.12726
Internal energy at 0 K (Hartree): -400.779526
Internal energy at 298.15 K (Hartree): -400.773029
Enthalpy at 298.15 K (Hartree): -400.772085
Free energy at 298.15 K (Hartree): -400.809988
Heat capacity at 298.15 K (cal/mol K): 27.368
Atomization energy at 0 K (kcal/mol): -1695.385618439
Atomization energy at 298.15 K (kcal/mol): -1705.5299289331
Atomization enthalpy at 298.15 K (kcal/mol): -1714.419848936
Atomization free energy at 298.15 K (kcal/mol): -1584.994235159