Molecule SMILES: CC1CC(CC(C)=O)O1
Rotational constants A, B, C (GHz): 4.09965, 0.78653, 0.74823
Dipole moment mu (Debye): 1.6949
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1617.8831
Zero-point vibrational energy (Hartree): 0.179493
Internal energy at 0 K (Hartree): -424.24135
Internal energy at 298.15 K (Hartree): -424.23116
Enthalpy at 298.15 K (Hartree): -424.230216
Free energy at 298.15 K (Hartree): -424.278166
Heat capacity at 298.15 K (cal/mol K): 36.054
Atomization energy at 0 K (kcal/mol): -1996.4274136081
Atomization energy at 298.15 K (kcal/mol): -2008.6970970851
Atomization enthalpy at 298.15 K (kcal/mol): -2020.551997113
Atomization free energy at 298.15 K (kcal/mol): -1856.6479013311