Molecule SMILES: OC1C2OC2CC11CC1
Rotational constants A, B, C (GHz): 2.5715, 1.7442, 1.28778
Dipole moment mu (Debye): 1.8613
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1022.6019
Zero-point vibrational energy (Hartree): 0.160241
Internal energy at 0 K (Hartree): -423.002185
Internal energy at 298.15 K (Hartree): -422.994453
Enthalpy at 298.15 K (Hartree): -422.993509
Free energy at 298.15 K (Hartree): -423.034407
Heat capacity at 298.15 K (cal/mol K): 31.012
Atomization energy at 0 K (kcal/mol): -1846.6918435371
Atomization energy at 298.15 K (kcal/mol): -1858.726838648
Atomization enthalpy at 298.15 K (kcal/mol): -1869.395746666
Atomization free energy at 298.15 K (kcal/mol): -1717.400516686