Molecule SMILES: CCC12CC(CC1)C2=O
Rotational constants A, B, C (GHz): 2.49472, 1.4987, 1.2719
Dipole moment mu (Debye): 2.7608
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1120.9878
Zero-point vibrational energy (Hartree): 0.183697
Internal energy at 0 K (Hartree): -387.107752
Internal energy at 298.15 K (Hartree): -387.099273
Enthalpy at 298.15 K (Hartree): -387.098329
Free energy at 298.15 K (Hartree): -387.140741
Heat capacity at 298.15 K (cal/mol K): 32.982
Atomization energy at 0 K (kcal/mol): -2049.2693189891
Atomization energy at 298.15 K (kcal/mol): -2062.6132978741
Atomization enthalpy at 298.15 K (kcal/mol): -2074.468197902
Atomization free energy at 298.15 K (kcal/mol): -1907.3443534411