Molecule SMILES: O=CN1C2C=CC1C=C2
Rotational constants A, B, C (GHz): 3.18733, 1.54419, 1.48404
Dipole moment mu (Debye): 4.0849
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 940.246
Zero-point vibrational energy (Hartree): 0.125828
Internal energy at 0 K (Hartree): -400.7379
Internal energy at 298.15 K (Hartree): -400.731135
Enthalpy at 298.15 K (Hartree): -400.73019
Free energy at 298.15 K (Hartree): -400.769182
Heat capacity at 298.15 K (cal/mol K): 27.222
Atomization energy at 0 K (kcal/mol): -1669.264928805
Atomization energy at 298.15 K (kcal/mol): -1679.241066887
Atomization enthalpy at 298.15 K (kcal/mol): -1688.130359381
Atomization free energy at 298.15 K (kcal/mol): -1559.388102905