Molecule SMILES: CC1C2CC(C2O)C1O
Rotational constants A, B, C (GHz): 2.46022, 1.4509, 1.32396
Dipole moment mu (Debye): 1.4551
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1098.0604
Zero-point vibrational energy (Hartree): 0.183389
Internal energy at 0 K (Hartree): -424.208676
Internal energy at 298.15 K (Hartree): -424.200075
Enthalpy at 298.15 K (Hartree): -424.199131
Free energy at 298.15 K (Hartree): -424.241164
Heat capacity at 298.15 K (cal/mol K): 34.427
Atomization energy at 0 K (kcal/mol): -1975.9241845421
Atomization energy at 298.15 K (kcal/mol): -1989.1909798201
Atomization enthalpy at 298.15 K (kcal/mol): -2001.0458798481
Atomization free energy at 298.15 K (kcal/mol): -1833.4288133131