Molecule SMILES: OCC12OC3C1CC23O
Rotational constants A, B, C (GHz): 2.80393, 1.39725, 1.3394
Dipole moment mu (Debye): 3.1331
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1033.8627
Zero-point vibrational energy (Hartree): 0.13427
Internal energy at 0 K (Hartree): -458.860716
Internal energy at 298.15 K (Hartree): -458.852549
Enthalpy at 298.15 K (Hartree): -458.851605
Free energy at 298.15 K (Hartree): -458.893403
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1621.5855399671
Atomization energy at 298.15 K (kcal/mol): -1631.5698356661
Atomization enthalpy at 298.15 K (kcal/mol): -1641.052751674
Atomization free energy at 298.15 K (kcal/mol): -1505.700942901