Molecule SMILES: CC(O)C1CC2(C)CC12
Rotational constants A, B, C (GHz): 3.54743, 0.99062, 0.87142
Dipole moment mu (Debye): 1.6216
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1437.3859
Zero-point vibrational energy (Hartree): 0.204352
Internal energy at 0 K (Hartree): -388.268879
Internal energy at 298.15 K (Hartree): -388.259009
Enthalpy at 298.15 K (Hartree): -388.258065
Free energy at 298.15 K (Hartree): -388.30329
Heat capacity at 298.15 K (cal/mol K): 37.816
Atomization energy at 0 K (kcal/mol): -2150.0353417181
Atomization energy at 298.15 K (kcal/mol): -2164.283561072
Atomization enthalpy at 298.15 K (kcal/mol): -2177.32445311
Atomization free energy at 298.15 K (kcal/mol): -1995.631732196