Molecule SMILES: CC1C2CC1CC(O)C2
Rotational constants A, B, C (GHz): 3.17186, 1.18331, 1.12334
Dipole moment mu (Debye): 1.337
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1229.5065
Zero-point vibrational energy (Hartree): 0.208094
Internal energy at 0 K (Hartree): -388.292037
Internal energy at 298.15 K (Hartree): -388.283558
Enthalpy at 298.15 K (Hartree): -388.282614
Free energy at 298.15 K (Hartree): -388.324572
Heat capacity at 298.15 K (cal/mol K): 34.479
Atomization energy at 0 K (kcal/mol): -2164.5671951401
Atomization energy at 298.15 K (kcal/mol): -2179.6882795131
Atomization enthalpy at 298.15 K (kcal/mol): -2192.729171551
Atomization free energy at 298.15 K (kcal/mol): -2008.9863787341