Molecule SMILES: OCCOC12CC1CC2
Rotational constants A, B, C (GHz): 3.96658, 0.86224, 0.79752
Dipole moment mu (Debye): 1.9055
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1508.117
Zero-point vibrational energy (Hartree): 0.182005
Internal energy at 0 K (Hartree): -424.181509
Internal energy at 298.15 K (Hartree): -424.172361
Enthalpy at 298.15 K (Hartree): -424.171417
Free energy at 298.15 K (Hartree): -424.216365
Heat capacity at 298.15 K (cal/mol K): 34.3
Atomization energy at 0 K (kcal/mol): -1958.8766475391
Atomization energy at 298.15 K (kcal/mol): -1971.800195394
Atomization enthalpy at 298.15 K (kcal/mol): -1983.655095422
Atomization free energy at 298.15 K (kcal/mol): -1817.867217622