Molecule SMILES: OC1CC11OC2CC1C2
Rotational constants A, B, C (GHz): 3.43011, 1.41266, 1.30363
Dipole moment mu (Debye): 2.9253
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1038.9303
Zero-point vibrational energy (Hartree): 0.16016
Internal energy at 0 K (Hartree): -422.97917
Internal energy at 298.15 K (Hartree): -422.971781
Enthalpy at 298.15 K (Hartree): -422.970837
Free energy at 298.15 K (Hartree): -423.010721
Heat capacity at 298.15 K (cal/mol K): 30.481
Atomization energy at 0 K (kcal/mol): -1832.2497239021
Atomization energy at 298.15 K (kcal/mol): -1844.4999546001
Atomization enthalpy at 298.15 K (kcal/mol): -1855.168862618
Atomization free energy at 298.15 K (kcal/mol): -1702.537338512