Molecule SMILES: O=CN1C2C1C1CC2C1
Rotational constants A, B, C (GHz): 3.76606, 1.38308, 1.30848
Dipole moment mu (Debye): 4.0061
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1016.3077
Zero-point vibrational energy (Hartree): 0.150081
Internal energy at 0 K (Hartree): -401.912402
Internal energy at 298.15 K (Hartree): -401.905552
Enthalpy at 298.15 K (Hartree): -401.904608
Free energy at 298.15 K (Hartree): -401.943752
Heat capacity at 298.15 K (cal/mol K): 27.62
Atomization energy at 0 K (kcal/mol): -1778.423884409
Atomization energy at 298.15 K (kcal/mol): -1790.1237897141
Atomization enthalpy at 298.15 K (kcal/mol): -1800.199701727
Atomization free energy at 298.15 K (kcal/mol): -1655.2187673491