Molecule SMILES: CN1C2C=CC1C2C=O
Rotational constants A, B, C (GHz): 2.84661, 1.52202, 1.26894
Dipole moment mu (Debye): 2.2024
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1037.9968
Zero-point vibrational energy (Hartree): 0.146328
Internal energy at 0 K (Hartree): -401.882466
Internal energy at 298.15 K (Hartree): -401.874507
Enthalpy at 298.15 K (Hartree): -401.873563
Free energy at 298.15 K (Hartree): -401.914887
Heat capacity at 298.15 K (cal/mol K): 30.79
Atomization energy at 0 K (kcal/mol): -1759.6387749851
Atomization energy at 298.15 K (kcal/mol): -1770.6427728091
Atomization enthalpy at 298.15 K (kcal/mol): -1780.718684822
Atomization free energy at 298.15 K (kcal/mol): -1637.1057200641