Molecule SMILES: CC1=CC2CC(C2)C1O
Rotational constants A, B, C (GHz): 2.55518, 1.64959, 1.24824
Dipole moment mu (Debye): 1.4201
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1089.5876
Zero-point vibrational energy (Hartree): 0.18418
Internal energy at 0 K (Hartree): -387.091961
Internal energy at 298.15 K (Hartree): -387.08379
Enthalpy at 298.15 K (Hartree): -387.082846
Free energy at 298.15 K (Hartree): -387.124116
Heat capacity at 298.15 K (cal/mol K): 33.088
Atomization energy at 0 K (kcal/mol): -2039.3603243701
Atomization energy at 298.15 K (kcal/mol): -2052.8975760271
Atomization enthalpy at 298.15 K (kcal/mol): -2064.752476055
Atomization free energy at 298.15 K (kcal/mol): -1896.9120163161