Molecule SMILES: CC1CC1(C)CC(C)=O
Rotational constants A, B, C (GHz): 3.23509, 0.94386, 0.83899
Dipole moment mu (Debye): 2.6436
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1490.366
Zero-point vibrational energy (Hartree): 0.202429
Internal energy at 0 K (Hartree): -388.30914
Internal energy at 298.15 K (Hartree): -388.29822
Enthalpy at 298.15 K (Hartree): -388.297276
Free energy at 298.15 K (Hartree): -388.346222
Heat capacity at 298.15 K (cal/mol K): 39.535
Atomization energy at 0 K (kcal/mol): -2175.2994815671
Atomization energy at 298.15 K (kcal/mol): -2188.8888164711
Atomization enthalpy at 298.15 K (kcal/mol): -2201.929708509
Atomization free energy at 298.15 K (kcal/mol): -2022.5719485841