Molecule SMILES: CC1(CC(C1)(C)C=O)C
Rotational constants A, B, C (GHz): 3.02776, 1.07803, 0.92797
Dipole moment mu (Debye): 2.8784
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1369.3818
Zero-point vibrational energy (Hartree): 0.202602
Internal energy at 0 K (Hartree): -388.306991
Internal energy at 298.15 K (Hartree): -388.296656
Enthalpy at 298.15 K (Hartree): -388.295712
Free energy at 298.15 K (Hartree): -388.342349
Heat capacity at 298.15 K (cal/mol K): 38.849
Atomization energy at 0 K (kcal/mol): -2173.950964726
Atomization energy at 298.15 K (kcal/mol): -2187.9073923951
Atomization enthalpy at 298.15 K (kcal/mol): -2200.948284433
Atomization free energy at 298.15 K (kcal/mol): -2020.1416062271