Molecule SMILES: CC1C(C)(O)C1(C)C=O
Rotational constants A, B, C (GHz): 2.0769, 1.35301, 1.13566
Dipole moment mu (Debye): 4.1058
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1225.296
Zero-point vibrational energy (Hartree): 0.178246
Internal energy at 0 K (Hartree): -424.233206
Internal energy at 298.15 K (Hartree): -424.222404
Enthalpy at 298.15 K (Hartree): -424.221459
Free energy at 298.15 K (Hartree): -424.268437
Heat capacity at 298.15 K (cal/mol K): 39.318
Atomization energy at 0 K (kcal/mol): -1991.3169803121
Atomization energy at 298.15 K (kcal/mol): -2003.202628281
Atomization enthalpy at 298.15 K (kcal/mol): -2015.0569008
Atomization free energy at 298.15 K (kcal/mol): -1850.54286627