Molecule SMILES: CC1(C)CC1CC=O
Rotational constants A, B, C (GHz): 4.56516, 0.98238, 0.93632
Dipole moment mu (Debye): 2.9717
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1308.5774
Zero-point vibrational energy (Hartree): 0.174323
Internal energy at 0 K (Hartree): -349.010284
Internal energy at 298.15 K (Hartree): -349.000891
Enthalpy at 298.15 K (Hartree): -348.999947
Free energy at 298.15 K (Hartree): -349.044785
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -1891.9553227251
Atomization energy at 298.15 K (kcal/mol): -1903.8365781311
Atomization enthalpy at 298.15 K (kcal/mol): -1915.099109663
Atomization free energy at 298.15 K (kcal/mol): -1760.10626919