Molecule SMILES: COC1(C)CC(=O)C1C
Rotational constants A, B, C (GHz): 2.28609, 1.2696, 1.17129
Dipole moment mu (Debye): 3.4238
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1224.3385
Zero-point vibrational energy (Hartree): 0.178922
Internal energy at 0 K (Hartree): -424.232748
Internal energy at 298.15 K (Hartree): -424.222564
Enthalpy at 298.15 K (Hartree): -424.22162
Free energy at 298.15 K (Hartree): -424.267687
Heat capacity at 298.15 K (cal/mol K): 37.432
Atomization energy at 0 K (kcal/mol): -1991.0295811901
Atomization energy at 298.15 K (kcal/mol): -2003.303029721
Atomization enthalpy at 298.15 K (kcal/mol): -2015.157929749
Atomization free energy at 298.15 K (kcal/mol): -1850.0722345201