Molecule SMILES: CC1CCC1(C)C=O
Rotational constants A, B, C (GHz): 2.74197, 1.63683, 1.51486
Dipole moment mu (Debye): 2.6792
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 990.1195
Zero-point vibrational energy (Hartree): 0.175235
Internal energy at 0 K (Hartree): -349.014257
Internal energy at 298.15 K (Hartree): -349.005309
Enthalpy at 298.15 K (Hartree): -349.004365
Free energy at 298.15 K (Hartree): -349.047662
Heat capacity at 298.15 K (cal/mol K): 32.973
Atomization energy at 0 K (kcal/mol): -1894.448415982
Atomization energy at 298.15 K (kcal/mol): -1906.6089128931
Atomization enthalpy at 298.15 K (kcal/mol): -1917.871444425
Atomization free energy at 298.15 K (kcal/mol): -1761.9116125831