Molecule SMILES: OCC1CCC2COC12
Rotational constants A, B, C (GHz): 3.05218, 1.25078, 1.02261
Dipole moment mu (Debye): 0.5577
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1219.351
Zero-point vibrational energy (Hartree): 0.184259
Internal energy at 0 K (Hartree): -424.218532
Internal energy at 298.15 K (Hartree): -424.210078
Enthalpy at 298.15 K (Hartree): -424.209134
Free energy at 298.15 K (Hartree): -424.25181
Heat capacity at 298.15 K (cal/mol K): 32.319
Atomization energy at 0 K (kcal/mol): -1982.1089132461
Atomization energy at 298.15 K (kcal/mol): -1995.4679523471
Atomization enthalpy at 298.15 K (kcal/mol): -2007.322852375
Atomization free energy at 298.15 K (kcal/mol): -1840.1092741271