Molecule SMILES: CC1CC(C=O)C1C
Rotational constants A, B, C (GHz): 2.92285, 1.54822, 1.31487
Dipole moment mu (Debye): 3.0006
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1039.0246
Zero-point vibrational energy (Hartree): 0.175713
Internal energy at 0 K (Hartree): -349.008966
Internal energy at 298.15 K (Hartree): -349.000094
Enthalpy at 298.15 K (Hartree): -348.99915
Free energy at 298.15 K (Hartree): -349.042701
Heat capacity at 298.15 K (cal/mol K): 32.497
Atomization energy at 0 K (kcal/mol): -1891.128265863
Atomization energy at 298.15 K (kcal/mol): -1903.3364534581
Atomization enthalpy at 298.15 K (kcal/mol): -1914.59898499
Atomization free energy at 298.15 K (kcal/mol): -1758.7985404341