Molecule SMILES: CC12CC(CC1)C2O
Rotational constants A, B, C (GHz): 2.62497, 2.27184, 1.86446
Dipole moment mu (Debye): 1.4695
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 854.9154
Zero-point vibrational energy (Hartree): 0.178514
Internal energy at 0 K (Hartree): -349.004578
Internal energy at 298.15 K (Hartree): -348.996991
Enthalpy at 298.15 K (Hartree): -348.996047
Free energy at 298.15 K (Hartree): -349.035709
Heat capacity at 298.15 K (cal/mol K): 30.559
Atomization energy at 0 K (kcal/mol): -1888.374756371
Atomization energy at 298.15 K (kcal/mol): -1901.389293031
Atomization enthalpy at 298.15 K (kcal/mol): -1912.651824563
Atomization free energy at 298.15 K (kcal/mol): -1754.4109975061