Molecule SMILES: O=CC1CC=CC1C#N
Rotational constants A, B, C (GHz): 1.9314, 1.81136, 1.02972
Dipole moment mu (Debye): 5.4353
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1123.2669
Zero-point vibrational energy (Hartree): 0.124116
Internal energy at 0 K (Hartree): -400.777678
Internal energy at 298.15 K (Hartree): -400.769348
Enthalpy at 298.15 K (Hartree): -400.768404
Free energy at 298.15 K (Hartree): -400.811952
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1694.225981807
Atomization energy at 298.15 K (kcal/mol): -1703.2200683041
Atomization enthalpy at 298.15 K (kcal/mol): -1712.109988307
Atomization free energy at 298.15 K (kcal/mol): -1586.2266628351