Molecule SMILES: CC1(C)C(O)C1(C)C=O
Rotational constants A, B, C (GHz): 1.96575, 1.47509, 1.24211
Dipole moment mu (Debye): 2.1539
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1172.2565
Zero-point vibrational energy (Hartree): 0.178613
Internal energy at 0 K (Hartree): -424.231068
Internal energy at 298.15 K (Hartree): -424.2205
Enthalpy at 298.15 K (Hartree): -424.219555
Free energy at 298.15 K (Hartree): -424.26565
Heat capacity at 298.15 K (cal/mol K): 39.102
Atomization energy at 0 K (kcal/mol): -1989.9753660701
Atomization energy at 298.15 K (kcal/mol): -2002.0078511451
Atomization enthalpy at 298.15 K (kcal/mol): -2013.8621236641
Atomization free energy at 298.15 K (kcal/mol): -1848.793998687