Molecule SMILES: COCC1C2OCC12O
Rotational constants A, B, C (GHz): 3.32252, 0.95488, 0.85103
Dipole moment mu (Debye): 1.3879
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1413.4038
Zero-point vibrational energy (Hartree): 0.157191
Internal energy at 0 K (Hartree): -460.08963
Internal energy at 298.15 K (Hartree): -460.080405
Enthalpy at 298.15 K (Hartree): -460.079461
Free energy at 298.15 K (Hartree): -460.124212
Heat capacity at 298.15 K (cal/mol K): 33.593
Atomization energy at 0 K (kcal/mol): -1764.8885152791
Atomization energy at 298.15 K (kcal/mol): -1775.986011944
Atomization enthalpy at 298.15 K (kcal/mol): -1786.654919962
Atomization free energy at 298.15 K (kcal/mol): -1636.822085996