Molecule SMILES: OC1CC2CC1C=CC2
Rotational constants A, B, C (GHz): 2.42784, 1.73089, 1.50971
Dipole moment mu (Debye): 1.7863
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1004.2064
Zero-point vibrational energy (Hartree): 0.186548
Internal energy at 0 K (Hartree): -387.117287
Internal energy at 298.15 K (Hartree): -387.109912
Enthalpy at 298.15 K (Hartree): -387.108968
Free energy at 298.15 K (Hartree): -387.14879
Heat capacity at 298.15 K (cal/mol K): 30.982
Atomization energy at 0 K (kcal/mol): -2055.252617304
Atomization energy at 298.15 K (kcal/mol): -2069.289366125
Atomization enthalpy at 298.15 K (kcal/mol): -2081.144266153
Atomization free energy at 298.15 K (kcal/mol): -1912.395173382