Molecule SMILES: CCC(=O)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.5333, 1.21275, 0.94858
Dipole moment mu (Debye): 3.2199
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1330.9038
Zero-point vibrational energy (Hartree): 0.179795
Internal energy at 0 K (Hartree): -424.242994
Internal energy at 298.15 K (Hartree): -424.232981
Enthalpy at 298.15 K (Hartree): -424.232037
Free energy at 298.15 K (Hartree): -424.277962
Heat capacity at 298.15 K (cal/mol K): 37.41
Atomization energy at 0 K (kcal/mol): -1997.4590384041
Atomization energy at 298.15 K (kcal/mol): -2009.839790974
Atomization enthalpy at 298.15 K (kcal/mol): -2021.694691002
Atomization free energy at 298.15 K (kcal/mol): -1856.519889495