Molecule SMILES: CC1C2CCC(O)C12C
Rotational constants A, B, C (GHz): 1.75093, 1.69623, 1.49949
Dipole moment mu (Debye): 1.3271
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1127.234
Zero-point vibrational energy (Hartree): 0.205832
Internal energy at 0 K (Hartree): -388.29572
Internal energy at 298.15 K (Hartree): -388.285988
Enthalpy at 298.15 K (Hartree): -388.285044
Free energy at 298.15 K (Hartree): -388.33013
Heat capacity at 298.15 K (cal/mol K): 37.012
Atomization energy at 0 K (kcal/mol): -2166.8783107871
Atomization energy at 298.15 K (kcal/mol): -2181.2131263831
Atomization enthalpy at 298.15 K (kcal/mol): -2194.254018421
Atomization free energy at 298.15 K (kcal/mol): -2012.4740737561