Molecule SMILES: C1CC1OC12CC1OC2
Rotational constants A, B, C (GHz): 4.63336, 0.97729, 0.90663
Dipole moment mu (Debye): 2.0809
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1323.5626
Zero-point vibrational energy (Hartree): 0.158004
Internal energy at 0 K (Hartree): -422.943228
Internal energy at 298.15 K (Hartree): -422.934963
Enthalpy at 298.15 K (Hartree): -422.934019
Free energy at 298.15 K (Hartree): -422.977086
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -1809.695795424
Atomization energy at 298.15 K (kcal/mol): -1821.396328238
Atomization enthalpy at 298.15 K (kcal/mol): -1832.065236256
Atomization free energy at 298.15 K (kcal/mol): -1681.431073297