Molecule SMILES: C1C2C1C1C2OC11CC1
Rotational constants A, B, C (GHz): 3.61634, 1.49023, 1.36985
Dipole moment mu (Debye): 1.6892
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1007.767
Zero-point vibrational energy (Hartree): 0.159949
Internal energy at 0 K (Hartree): -385.809945
Internal energy at 298.15 K (Hartree): -385.802855
Enthalpy at 298.15 K (Hartree): -385.801911
Free energy at 298.15 K (Hartree): -385.841159
Heat capacity at 298.15 K (cal/mol K): 29.585
Atomization energy at 0 K (kcal/mol): -1862.7353661401
Atomization energy at 298.15 K (kcal/mol): -1875.1738495381
Atomization enthalpy at 298.15 K (kcal/mol): -1885.842757556
Atomization free energy at 298.15 K (kcal/mol): -1733.0675338891