Molecule SMILES: OC1C2OCC12C1CO1
Rotational constants A, B, C (GHz): 3.10183, 1.28507, 1.12248
Dipole moment mu (Debye): 1.9927
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1111.1145
Zero-point vibrational energy (Hartree): 0.135217
Internal energy at 0 K (Hartree): -458.878794
Internal energy at 298.15 K (Hartree): -458.870837
Enthalpy at 298.15 K (Hartree): -458.869893
Free energy at 298.15 K (Hartree): -458.911638
Heat capacity at 298.15 K (cal/mol K): 30.041
Atomization energy at 0 K (kcal/mol): -1632.9296476691
Atomization energy at 298.15 K (kcal/mol): -1643.045720258
Atomization enthalpy at 298.15 K (kcal/mol): -1652.528636266
Atomization free energy at 298.15 K (kcal/mol): -1517.143569516