Molecule SMILES: OCC12CC(O1)C21CO1
Rotational constants A, B, C (GHz): 3.04003, 1.32896, 1.16391
Dipole moment mu (Debye): 1.3686
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1091.8635
Zero-point vibrational energy (Hartree): 0.134378
Internal energy at 0 K (Hartree): -458.854584
Internal energy at 298.15 K (Hartree): -458.846525
Enthalpy at 298.15 K (Hartree): -458.845581
Free energy at 298.15 K (Hartree): -458.887317
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1617.7376547791
Atomization energy at 298.15 K (kcal/mol): -1627.7897214501
Atomization enthalpy at 298.15 K (kcal/mol): -1637.272637458
Atomization free energy at 298.15 K (kcal/mol): -1501.881923127