Molecule SMILES: OCC1OC1C1CC1
Rotational constants A, B, C (GHz): 5.14624, 1.04892, 0.97343
Dipole moment mu (Debye): 2.2043
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 1226.3802
Zero-point vibrational energy (Hartree): 0.15307
Internal energy at 0 K (Hartree): -384.89669
Internal energy at 298.15 K (Hartree): -384.888347
Enthalpy at 298.15 K (Hartree): -384.887403
Free energy at 298.15 K (Hartree): -384.930456
Heat capacity at 298.15 K (cal/mol K): 30.311
Atomization energy at 0 K (kcal/mol): -1684.34083253
Atomization energy at 298.15 K (kcal/mol): -1695.1032393891
Atomization enthalpy at 298.15 K (kcal/mol): -1705.179778911
Atomization free energy at 298.15 K (kcal/mol): -1565.14549798