Molecule SMILES: CC1CC(C)(CC=O)C1
Rotational constants A, B, C (GHz): 3.55682, 0.84405, 0.79434
Dipole moment mu (Debye): 2.9287
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1551.0734
Zero-point vibrational energy (Hartree): 0.203122
Internal energy at 0 K (Hartree): -388.301215
Internal energy at 298.15 K (Hartree): -388.290957
Enthalpy at 298.15 K (Hartree): -388.290013
Free energy at 298.15 K (Hartree): -388.336969
Heat capacity at 298.15 K (cal/mol K): 37.898
Atomization energy at 0 K (kcal/mol): -2170.3264727421
Atomization energy at 298.15 K (kcal/mol): -2184.3312186041
Atomization enthalpy at 298.15 K (kcal/mol): -2197.372110642
Atomization free energy at 298.15 K (kcal/mol): -2016.7656078071