Molecule SMILES: OCCC12OC3CC1C23
Rotational constants A, B, C (GHz): 4.40006, 0.95074, 0.93845
Dipole moment mu (Debye): 1.4247
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1316.1885
Zero-point vibrational energy (Hartree): 0.158904
Internal energy at 0 K (Hartree): -422.951972
Internal energy at 298.15 K (Hartree): -422.943713
Enthalpy at 298.15 K (Hartree): -422.942768
Free energy at 298.15 K (Hartree): -422.985374
Heat capacity at 298.15 K (cal/mol K): 31.433
Atomization energy at 0 K (kcal/mol): -1815.1827341201
Atomization energy at 298.15 K (kcal/mol): -1826.887031988
Atomization enthalpy at 298.15 K (kcal/mol): -1837.555312497
Atomization free energy at 298.15 K (kcal/mol): -1686.631867889