Molecule SMILES: CC1CCC=CC1(C)O
Rotational constants A, B, C (GHz): 2.144, 1.56975, 1.32736
Dipole moment mu (Debye): 1.2273
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1140.7058
Zero-point vibrational energy (Hartree): 0.205689
Internal energy at 0 K (Hartree): -388.31466
Internal energy at 298.15 K (Hartree): -388.305171
Enthalpy at 298.15 K (Hartree): -388.304227
Free energy at 298.15 K (Hartree): -388.347936
Heat capacity at 298.15 K (cal/mol K): 37.64
Atomization energy at 0 K (kcal/mol): -2178.7633312471
Atomization energy at 298.15 K (kcal/mol): -2193.2506315301
Atomization enthalpy at 298.15 K (kcal/mol): -2206.291523568
Atomization free energy at 298.15 K (kcal/mol): -2023.6474990101