Molecule SMILES: C(C1CO1)C1C2COC12
Rotational constants A, B, C (GHz): 4.76422, 0.85406, 0.83166
Dipole moment mu (Debye): 1.267
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1426.0474
Zero-point vibrational energy (Hartree): 0.159092
Internal energy at 0 K (Hartree): -422.949604
Internal energy at 298.15 K (Hartree): -422.941436
Enthalpy at 298.15 K (Hartree): -422.940492
Free energy at 298.15 K (Hartree): -422.983586
Heat capacity at 298.15 K (cal/mol K): 30.456
Atomization energy at 0 K (kcal/mol): -1813.6967928081
Atomization energy at 298.15 K (kcal/mol): -1825.458193995
Atomization enthalpy at 298.15 K (kcal/mol): -1836.127102013
Atomization free energy at 298.15 K (kcal/mol): -1685.509881797