Molecule SMILES: CC(C=O)C1C2CCC12
Rotational constants A, B, C (GHz): 2.48079, 1.28649, 1.03512
Dipole moment mu (Debye): 2.7257
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1248.2511
Zero-point vibrational energy (Hartree): 0.181764
Internal energy at 0 K (Hartree): -387.070656
Internal energy at 298.15 K (Hartree): -387.061509
Enthalpy at 298.15 K (Hartree): -387.060565
Free energy at 298.15 K (Hartree): -387.105478
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -2025.991245125
Atomization energy at 298.15 K (kcal/mol): -2038.916047998
Atomization enthalpy at 298.15 K (kcal/mol): -2050.770948026
Atomization free energy at 298.15 K (kcal/mol): -1885.216503574