Molecule SMILES: CC1(C)CC(O)C1=O
Rotational constants A, B, C (GHz): 3.11663, 1.65875, 1.43261
Dipole moment mu (Debye): 2.3574
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 961.1701
Zero-point vibrational energy (Hartree): 0.151172
Internal energy at 0 K (Hartree): -384.950798
Internal energy at 298.15 K (Hartree): -384.941792
Enthalpy at 298.15 K (Hartree): -384.940848
Free energy at 298.15 K (Hartree): -384.98394
Heat capacity at 298.15 K (cal/mol K): 32.782
Atomization energy at 0 K (kcal/mol): -1718.2940895021
Atomization energy at 298.15 K (kcal/mol): -1728.6404578941
Atomization enthalpy at 298.15 K (kcal/mol): -1738.716997416
Atomization free energy at 298.15 K (kcal/mol): -1598.7071893361