Molecule SMILES: CC1(CC(O)C1)C=O
Rotational constants A, B, C (GHz): 4.23261, 1.27584, 1.1704
Dipole moment mu (Debye): 2.2392
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1060.9922
Zero-point vibrational energy (Hartree): 0.151642
Internal energy at 0 K (Hartree): -384.940192
Internal energy at 298.15 K (Hartree): -384.931603
Enthalpy at 298.15 K (Hartree): -384.930659
Free energy at 298.15 K (Hartree): -384.973216
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1711.6387290481
Atomization energy at 298.15 K (kcal/mol): -1722.246768693
Atomization enthalpy at 298.15 K (kcal/mol): -1732.323308215
Atomization free energy at 298.15 K (kcal/mol): -1591.97778282