Molecule SMILES: O=CC1OC2CCC1O2
Rotational constants A, B, C (GHz): 2.9681, 1.58096, 1.50542
Dipole moment mu (Debye): 2.2867
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 940.7575
Zero-point vibrational energy (Hartree): 0.137406
Internal energy at 0 K (Hartree): -458.974668
Internal energy at 298.15 K (Hartree): -458.967525
Enthalpy at 298.15 K (Hartree): -458.966581
Free energy at 298.15 K (Hartree): -459.00663
Heat capacity at 298.15 K (cal/mol K): 27.43
Atomization energy at 0 K (kcal/mol): -1693.0914455351
Atomization energy at 298.15 K (kcal/mol): -1703.71831045
Atomization enthalpy at 298.15 K (kcal/mol): -1713.201226458
Atomization free energy at 298.15 K (kcal/mol): -1576.751904444