Molecule SMILES: OC1C2OC11COCC21
Rotational constants A, B, C (GHz): 3.08896, 1.52705, 1.41541
Dipole moment mu (Debye): 1.4245
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 965.4176
Zero-point vibrational energy (Hartree): 0.136805
Internal energy at 0 K (Hartree): -458.853533
Internal energy at 298.15 K (Hartree): -458.846481
Enthalpy at 298.15 K (Hartree): -458.845537
Free energy at 298.15 K (Hartree): -458.884995
Heat capacity at 298.15 K (cal/mol K): 28.304
Atomization energy at 0 K (kcal/mol): -1617.0781428201
Atomization energy at 298.15 K (kcal/mol): -1627.762111054
Atomization enthalpy at 298.15 K (kcal/mol): -1637.245027062
Atomization free energy at 298.15 K (kcal/mol): -1500.424847229