Molecule SMILES: CC1(CC(=O)C1)CO
Rotational constants A, B, C (GHz): 3.56469, 1.40805, 1.2533
Dipole moment mu (Debye): 3.0958
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1023.0107
Zero-point vibrational energy (Hartree): 0.151322
Internal energy at 0 K (Hartree): -384.947906
Internal energy at 298.15 K (Hartree): -384.939262
Enthalpy at 298.15 K (Hartree): -384.938317
Free energy at 298.15 K (Hartree): -384.981124
Heat capacity at 298.15 K (cal/mol K): 32.083
Atomization energy at 0 K (kcal/mol): -1716.479333474
Atomization energy at 298.15 K (kcal/mol): -1727.052860124
Atomization enthalpy at 298.15 K (kcal/mol): -1737.128772137
Atomization free energy at 298.15 K (kcal/mol): -1596.940123992