Molecule SMILES: CC1OC2C3OC1C23C
Rotational constants A, B, C (GHz): 3.09485, 1.4793, 1.43112
Dipole moment mu (Debye): 2.2109
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1029.4544
Zero-point vibrational energy (Hartree): 0.158957
Internal energy at 0 K (Hartree): -422.986452
Internal energy at 298.15 K (Hartree): -422.978554
Enthalpy at 298.15 K (Hartree): -422.97761
Free energy at 298.15 K (Hartree): -423.018457
Heat capacity at 298.15 K (cal/mol K): 31.086
Atomization energy at 0 K (kcal/mol): -1836.81924444
Atomization energy at 298.15 K (kcal/mol): -1848.7500730571
Atomization enthalpy at 298.15 K (kcal/mol): -1859.418981075
Atomization free energy at 298.15 K (kcal/mol): -1707.3917481361