Molecule SMILES: CC12CC(O)C1CCC2
Rotational constants A, B, C (GHz): 2.17434, 1.67326, 1.23467
Dipole moment mu (Debye): 1.5929
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1138.3968
Zero-point vibrational energy (Hartree): 0.207108
Internal energy at 0 K (Hartree): -388.302477
Internal energy at 298.15 K (Hartree): -388.29374
Enthalpy at 298.15 K (Hartree): -388.292795
Free energy at 298.15 K (Hartree): -388.33537
Heat capacity at 298.15 K (cal/mol K): 35.252
Atomization energy at 0 K (kcal/mol): -2171.1183891001
Atomization energy at 298.15 K (kcal/mol): -2186.0775761511
Atomization enthalpy at 298.15 K (kcal/mol): -2199.11784068
Atomization free energy at 298.15 K (kcal/mol): -2015.7622209161