Molecule SMILES: OCC1OC2CCC12O
Rotational constants A, B, C (GHz): 2.62317, 1.28725, 1.14906
Dipole moment mu (Debye): 2.6869
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1153.6377
Zero-point vibrational energy (Hartree): 0.158194
Internal energy at 0 K (Hartree): -460.11781
Internal energy at 298.15 K (Hartree): -460.108894
Enthalpy at 298.15 K (Hartree): -460.10795
Free energy at 298.15 K (Hartree): -460.151734
Heat capacity at 298.15 K (cal/mol K): 33.404
Atomization energy at 0 K (kcal/mol): -1782.5717188991
Atomization energy at 298.15 K (kcal/mol): -1793.8631158451
Atomization enthalpy at 298.15 K (kcal/mol): -1804.532023863
Atomization free energy at 298.15 K (kcal/mol): -1654.092388694