Molecule SMILES: CC1C2CC2C(C)C1O
Rotational constants A, B, C (GHz): 2.38967, 1.5931, 1.21923
Dipole moment mu (Debye): 1.4523
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1149.7588
Zero-point vibrational energy (Hartree): 0.206555
Internal energy at 0 K (Hartree): -388.297187
Internal energy at 298.15 K (Hartree): -388.288057
Enthalpy at 298.15 K (Hartree): -388.287113
Free energy at 298.15 K (Hartree): -388.330191
Heat capacity at 298.15 K (cal/mol K): 36.367
Atomization energy at 0 K (kcal/mol): -2167.7988664901
Atomization energy at 298.15 K (kcal/mol): -2182.5114425041
Atomization enthalpy at 298.15 K (kcal/mol): -2195.552334542
Atomization free energy at 298.15 K (kcal/mol): -2012.5123518051