Molecule SMILES: CC1(C)C(O)CC1C=O
Rotational constants A, B, C (GHz): 2.51515, 1.17232, 1.01886
Dipole moment mu (Debye): 3.2597
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1268.981
Zero-point vibrational energy (Hartree): 0.179484
Internal energy at 0 K (Hartree): -424.229135
Internal energy at 298.15 K (Hartree): -424.218998
Enthalpy at 298.15 K (Hartree): -424.218054
Free energy at 298.15 K (Hartree): -424.264143
Heat capacity at 298.15 K (cal/mol K): 37.47
Atomization energy at 0 K (kcal/mol): -1988.7623911731
Atomization energy at 298.15 K (kcal/mol): -2001.065332627
Atomization enthalpy at 298.15 K (kcal/mol): -2012.920232655
Atomization free energy at 298.15 K (kcal/mol): -1847.848342624