Molecule SMILES: CCC12OCC1C1OC21
Rotational constants A, B, C (GHz): 2.86708, 1.52975, 1.28877
Dipole moment mu (Debye): 2.7634
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1059.4237
Zero-point vibrational energy (Hartree): 0.158524
Internal energy at 0 K (Hartree): -422.957441
Internal energy at 298.15 K (Hartree): -422.949467
Enthalpy at 298.15 K (Hartree): -422.948523
Free energy at 298.15 K (Hartree): -422.989885
Heat capacity at 298.15 K (cal/mol K): 31.043
Atomization energy at 0 K (kcal/mol): -1818.6145808411
Atomization energy at 298.15 K (kcal/mol): -1830.4977187741
Atomization enthalpy at 298.15 K (kcal/mol): -1841.166626792
Atomization free energy at 298.15 K (kcal/mol): -1689.462560988