Molecule SMILES: O=CN1C2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.50423, 1.60192, 1.32109
Dipole moment mu (Debye): 4.1151
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1473
Electronic spatial extent r2 (Bohr^2): 957.5085
Zero-point vibrational energy (Hartree): 0.124226
Internal energy at 0 K (Hartree): -400.637559
Internal energy at 298.15 K (Hartree): -400.630674
Enthalpy at 298.15 K (Hartree): -400.62973
Free energy at 298.15 K (Hartree): -400.668791
Heat capacity at 298.15 K (cal/mol K): 27.355
Atomization energy at 0 K (kcal/mol): -1606.300048236
Atomization energy at 298.15 K (kcal/mol): -1616.200885238
Atomization enthalpy at 298.15 K (kcal/mol): -1625.090805241
Atomization free energy at 298.15 K (kcal/mol): -1496.391846886