Molecule SMILES: C1CC(O1)C1COC1
Rotational constants A, B, C (GHz): 5.43664, 1.27011, 1.11102
Dipole moment mu (Debye): 2.5512
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1075.0813
Zero-point vibrational energy (Hartree): 0.154595
Internal energy at 0 K (Hartree): -384.892405
Internal energy at 298.15 K (Hartree): -384.884719
Enthalpy at 298.15 K (Hartree): -384.883775
Free energy at 298.15 K (Hartree): -384.925781
Heat capacity at 298.15 K (cal/mol K): 27.107
Atomization energy at 0 K (kcal/mol): -1681.6519564651
Atomization energy at 298.15 K (kcal/mol): -1692.826636737
Atomization enthalpy at 298.15 K (kcal/mol): -1702.903176259
Atomization free energy at 298.15 K (kcal/mol): -1562.211893405