Molecule SMILES: CC1OCC1OCC=O
Rotational constants A, B, C (GHz): 3.87085, 0.77079, 0.68668
Dipole moment mu (Debye): 1.7812
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1616.0281
Zero-point vibrational energy (Hartree): 0.155666
Internal energy at 0 K (Hartree): -460.13711
Internal energy at 298.15 K (Hartree): -460.127183
Enthalpy at 298.15 K (Hartree): -460.126239
Free energy at 298.15 K (Hartree): -460.173989
Heat capacity at 298.15 K (cal/mol K): 33.691
Atomization energy at 0 K (kcal/mol): -1794.6826425991
Atomization energy at 298.15 K (kcal/mol): -1805.3396279461
Atomization enthalpy at 298.15 K (kcal/mol): -1816.008535964
Atomization free energy at 298.15 K (kcal/mol): -1668.0576014891