Molecule SMILES: OCC12CC1C1OC1C2
Rotational constants A, B, C (GHz): 3.7233, 1.22354, 1.09159
Dipole moment mu (Debye): 1.1732
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1138.4201
Zero-point vibrational energy (Hartree): 0.160216
Internal energy at 0 K (Hartree): -422.997136
Internal energy at 298.15 K (Hartree): -422.989329
Enthalpy at 298.15 K (Hartree): -422.988384
Free energy at 298.15 K (Hartree): -423.029419
Heat capacity at 298.15 K (cal/mol K): 30.991
Atomization energy at 0 K (kcal/mol): -1843.5235505961
Atomization energy at 298.15 K (kcal/mol): -1855.511482532
Atomization enthalpy at 298.15 K (kcal/mol): -1866.179763041
Atomization free energy at 298.15 K (kcal/mol): -1714.270501794