Molecule SMILES: CC(O)C1C2C3CC3C12
Rotational constants A, B, C (GHz): 3.11888, 1.25817, 1.1214
Dipole moment mu (Debye): 2.0156
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1188.6234
Zero-point vibrational energy (Hartree): 0.182104
Internal energy at 0 K (Hartree): -387.00452
Internal energy at 298.15 K (Hartree): -386.995758
Enthalpy at 298.15 K (Hartree): -386.994813
Free energy at 298.15 K (Hartree): -387.037886
Heat capacity at 298.15 K (cal/mol K): 34.432
Atomization energy at 0 K (kcal/mol): -1984.4903099011
Atomization energy at 298.15 K (kcal/mol): -1997.6567037391
Atomization enthalpy at 298.15 K (kcal/mol): -2009.510976258
Atomization free energy at 298.15 K (kcal/mol): -1842.801915246