Molecule SMILES: OC1CC23CC(O2)C13O
Rotational constants A, B, C (GHz): 2.59924, 1.82786, 1.53492
Dipole moment mu (Debye): 1.8214
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 921.5789
Zero-point vibrational energy (Hartree): 0.1347
Internal energy at 0 K (Hartree): -458.826657
Internal energy at 298.15 K (Hartree): -458.819167
Enthalpy at 298.15 K (Hartree): -458.818222
Free energy at 298.15 K (Hartree): -458.857948
Heat capacity at 298.15 K (cal/mol K): 30.749
Atomization energy at 0 K (kcal/mol): -1600.2132109361
Atomization energy at 298.15 K (kcal/mol): -1610.622330228
Atomization enthalpy at 298.15 K (kcal/mol): -1620.104618727
Atomization free energy at 298.15 K (kcal/mol): -1483.4526113061