Molecule SMILES: CCC1CC1(C)C=O
Rotational constants A, B, C (GHz): 3.26222, 1.31184, 1.09471
Dipole moment mu (Debye): 2.7866
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1170.6268
Zero-point vibrational energy (Hartree): 0.17467
Internal energy at 0 K (Hartree): -349.016733
Internal energy at 298.15 K (Hartree): -349.007282
Enthalpy at 298.15 K (Hartree): -349.006338
Free energy at 298.15 K (Hartree): -349.050967
Heat capacity at 298.15 K (cal/mol K): 33.831
Atomization energy at 0 K (kcal/mol): -1896.002128266
Atomization energy at 298.15 K (kcal/mol): -1907.84698815
Atomization enthalpy at 298.15 K (kcal/mol): -1919.109519682
Atomization free energy at 298.15 K (kcal/mol): -1763.9855298281