Molecule SMILES: O=C1CC=CC11CN1
Rotational constants A, B, C (GHz): 3.27874, 2.33895, 1.52862
Dipole moment mu (Debye): 2.1799
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 815.7862
Zero-point vibrational energy (Hartree): 0.119988
Internal energy at 0 K (Hartree): -362.668241
Internal energy at 298.15 K (Hartree): -362.661556
Enthalpy at 298.15 K (Hartree): -362.660612
Free energy at 298.15 K (Hartree): -362.699047
Heat capacity at 298.15 K (cal/mol K): 25.697
Atomization energy at 0 K (kcal/mol): -1529.4013303221
Atomization energy at 298.15 K (kcal/mol): -1538.538488871
Atomization enthalpy at 298.15 K (kcal/mol): -1546.836040378
Atomization free energy at 298.15 K (kcal/mol): -1428.352928543