Molecule SMILES: CCC(O)C12CC1CO2
Rotational constants A, B, C (GHz): 3.2582, 1.08493, 0.92892
Dipole moment mu (Debye): 1.0016
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1345.0798
Zero-point vibrational energy (Hartree): 0.181132
Internal energy at 0 K (Hartree): -424.183049
Internal energy at 298.15 K (Hartree): -424.173635
Enthalpy at 298.15 K (Hartree): -424.17269
Free energy at 298.15 K (Hartree): -424.217446
Heat capacity at 298.15 K (cal/mol K): 35.398
Atomization energy at 0 K (kcal/mol): -1959.8430113991
Atomization energy at 298.15 K (kcal/mol): -1972.59964186
Atomization enthalpy at 298.15 K (kcal/mol): -1984.453914379
Atomization free energy at 298.15 K (kcal/mol): -1818.545554851