Molecule SMILES: CC1OCC1OC=O
Rotational constants A, B, C (GHz): 4.25352, 1.25813, 1.05806
Dipole moment mu (Debye): 2.8085
Isotropic polarizability alpha (Bohr^3): 62.6
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1090.1926
Zero-point vibrational energy (Hartree): 0.128742
Internal energy at 0 K (Hartree): -420.877964
Internal energy at 298.15 K (Hartree): -420.869712
Enthalpy at 298.15 K (Hartree): -420.868768
Free energy at 298.15 K (Hartree): -420.912018
Heat capacity at 298.15 K (cal/mol K): 28.28
Atomization energy at 0 K (kcal/mol): -1536.2568661471
Atomization energy at 298.15 K (kcal/mol): -1545.2986433281
Atomization enthalpy at 298.15 K (kcal/mol): -1554.18919084
Atomization free energy at 298.15 K (kcal/mol): -1430.3571922891