Molecule SMILES: OC1CC2OC12C1CO1
Rotational constants A, B, C (GHz): 2.79668, 1.40897, 1.19592
Dipole moment mu (Debye): 1.2212
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1075.0906
Zero-point vibrational energy (Hartree): 0.134903
Internal energy at 0 K (Hartree): -458.893939
Internal energy at 298.15 K (Hartree): -458.885923
Enthalpy at 298.15 K (Hartree): -458.884979
Free energy at 298.15 K (Hartree): -458.926903
Heat capacity at 298.15 K (cal/mol K): 30.262
Atomization energy at 0 K (kcal/mol): -1642.4332714741
Atomization energy at 298.15 K (kcal/mol): -1652.512321032
Atomization enthalpy at 298.15 K (kcal/mol): -1661.99523704
Atomization free energy at 298.15 K (kcal/mol): -1526.722494401