Molecule SMILES: OC1COCOC11CC1
Rotational constants A, B, C (GHz): 2.45875, 1.67296, 1.31377
Dipole moment mu (Debye): 1.9442
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1033.3944
Zero-point vibrational energy (Hartree): 0.160096
Internal energy at 0 K (Hartree): -460.14517
Internal energy at 298.15 K (Hartree): -460.137129
Enthalpy at 298.15 K (Hartree): -460.136185
Free energy at 298.15 K (Hartree): -460.177409
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1799.7403651391
Atomization energy at 298.15 K (kcal/mol): -1811.58083246
Atomization enthalpy at 298.15 K (kcal/mol): -1822.249740478
Atomization free energy at 298.15 K (kcal/mol): -1670.203682269