Molecule SMILES: CC1(CC(=O)C1)C
Rotational constants A, B, C (GHz): 4.92901, 1.86219, 1.77689
Dipole moment mu (Debye): 2.9233
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 792.7756
Zero-point vibrational energy (Hartree): 0.146177
Internal energy at 0 K (Hartree): -309.738198
Internal energy at 298.15 K (Hartree): -309.730638
Enthalpy at 298.15 K (Hartree): -309.729694
Free energy at 298.15 K (Hartree): -309.769847
Heat capacity at 298.15 K (cal/mol K): 28.491
Atomization energy at 0 K (kcal/mol): -1625.409579813
Atomization energy at 298.15 K (kcal/mol): -1635.774773475
Atomization enthalpy at 298.15 K (kcal/mol): -1645.258944501
Atomization free energy at 298.15 K (kcal/mol): -1514.2689507871