Molecule SMILES: CC1C(O)C1(C)C(C)=O
Rotational constants A, B, C (GHz): 2.42571, 1.16537, 1.11383
Dipole moment mu (Debye): 2.1385
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1268.1797
Zero-point vibrational energy (Hartree): 0.178847
Internal energy at 0 K (Hartree): -424.239573
Internal energy at 298.15 K (Hartree): -424.228843
Enthalpy at 298.15 K (Hartree): -424.227899
Free energy at 298.15 K (Hartree): -424.275114
Heat capacity at 298.15 K (cal/mol K): 38.888
Atomization energy at 0 K (kcal/mol): -1995.3123301151
Atomization energy at 298.15 K (kcal/mol): -2007.243158732
Atomization enthalpy at 298.15 K (kcal/mol): -2019.09805876
Atomization free energy at 298.15 K (kcal/mol): -1854.732743863