Molecule SMILES: CC1CC2(C)C1CC2=O
Rotational constants A, B, C (GHz): 2.54835, 1.41296, 1.1446
Dipole moment mu (Debye): 2.9359
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1178.2322
Zero-point vibrational energy (Hartree): 0.181144
Internal energy at 0 K (Hartree): -387.09658
Internal energy at 298.15 K (Hartree): -387.087417
Enthalpy at 298.15 K (Hartree): -387.086473
Free energy at 298.15 K (Hartree): -387.130554
Heat capacity at 298.15 K (cal/mol K): 34.876
Atomization energy at 0 K (kcal/mol): -2042.2587884411
Atomization energy at 298.15 K (kcal/mol): -2055.1735511701
Atomization enthalpy at 298.15 K (kcal/mol): -2067.028451198
Atomization free energy at 298.15 K (kcal/mol): -1900.9519192581