Molecule SMILES: CC1=CCC(=O)C12CC2
Rotational constants A, B, C (GHz): 2.27833, 1.83328, 1.11849
Dipole moment mu (Debye): 2.8406
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1109.7534
Zero-point vibrational energy (Hartree): 0.158848
Internal energy at 0 K (Hartree): -385.924524
Internal energy at 298.15 K (Hartree): -385.916081
Enthalpy at 298.15 K (Hartree): -385.915136
Free energy at 298.15 K (Hartree): -385.957408
Heat capacity at 298.15 K (cal/mol K): 32.573
Atomization energy at 0 K (kcal/mol): -1934.6347198511
Atomization energy at 298.15 K (kcal/mol): -1946.2241835721
Atomization enthalpy at 298.15 K (kcal/mol): -1956.892464081
Atomization free energy at 298.15 K (kcal/mol): -1806.01482763