Molecule SMILES: CN1C=CC(=C1)C1CO1
Rotational constants A, B, C (GHz): 5.47812, 0.91816, 0.83423
Dipole moment mu (Debye): 3.5345
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1390.9304
Zero-point vibrational energy (Hartree): 0.148221
Internal energy at 0 K (Hartree): -401.957719
Internal energy at 298.15 K (Hartree): -401.949222
Enthalpy at 298.15 K (Hartree): -401.948278
Free energy at 298.15 K (Hartree): -401.991687
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1806.860709762
Atomization energy at 298.15 K (kcal/mol): -1817.5271077441
Atomization enthalpy at 298.15 K (kcal/mol): -1827.603019757
Atomization free energy at 298.15 K (kcal/mol): -1685.298411264