Molecule SMILES: OCC12CC1OC1CC21
Rotational constants A, B, C (GHz): 2.75006, 1.43851, 1.28859
Dipole moment mu (Debye): 1.9973
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1068.1456
Zero-point vibrational energy (Hartree): 0.15955
Internal energy at 0 K (Hartree): -422.979993
Internal energy at 298.15 K (Hartree): -422.971954
Enthalpy at 298.15 K (Hartree): -422.97101
Free energy at 298.15 K (Hartree): -423.012578
Heat capacity at 298.15 K (cal/mol K): 31.614
Atomization energy at 0 K (kcal/mol): -1832.766163809
Atomization energy at 298.15 K (kcal/mol): -1844.608513657
Atomization enthalpy at 298.15 K (kcal/mol): -1855.277421675
Atomization free energy at 298.15 K (kcal/mol): -1703.702622725