Molecule SMILES: CC1OC1C1OCC1C
Rotational constants A, B, C (GHz): 2.97396, 1.1106, 0.89944
Dipole moment mu (Debye): 0.5546
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1366.0808
Zero-point vibrational energy (Hartree): 0.181019
Internal energy at 0 K (Hartree): -424.189518
Internal energy at 298.15 K (Hartree): -424.179892
Enthalpy at 298.15 K (Hartree): -424.178948
Free energy at 298.15 K (Hartree): -424.225271
Heat capacity at 298.15 K (cal/mol K): 34.668
Atomization energy at 0 K (kcal/mol): -1963.9023671201
Atomization energy at 298.15 K (kcal/mol): -1976.525965673
Atomization enthalpy at 298.15 K (kcal/mol): -1988.380865701
Atomization free energy at 298.15 K (kcal/mol): -1823.4558127761