Molecule SMILES: CCC12CC(CC1)O2
Rotational constants A, B, C (GHz): 3.93799, 1.68516, 1.55257
Dipole moment mu (Debye): 1.4991
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 933.9141
Zero-point vibrational energy (Hartree): 0.178365
Internal energy at 0 K (Hartree): -348.997746
Internal energy at 298.15 K (Hartree): -348.990244
Enthalpy at 298.15 K (Hartree): -348.9893
Free energy at 298.15 K (Hartree): -349.029398
Heat capacity at 298.15 K (cal/mol K): 29.609
Atomization energy at 0 K (kcal/mol): -1884.0876148831
Atomization energy at 298.15 K (kcal/mol): -1897.1554898081
Atomization enthalpy at 298.15 K (kcal/mol): -1908.41802134
Atomization free energy at 298.15 K (kcal/mol): -1750.4507882071