Molecule SMILES: O=C1OCC2CC1C2
Rotational constants A, B, C (GHz): 3.59588, 2.23876, 1.77376
Dipole moment mu (Debye): 4.5629
Isotropic polarizability alpha (Bohr^3): 64.02
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 771.7153
Zero-point vibrational energy (Hartree): 0.133559
Internal energy at 0 K (Hartree): -383.770925
Internal energy at 298.15 K (Hartree): -383.764775
Enthalpy at 298.15 K (Hartree): -383.763831
Free energy at 298.15 K (Hartree): -383.801123
Heat capacity at 298.15 K (cal/mol K): 24.337
Atomization energy at 0 K (kcal/mol): -1605.764783059
Atomization energy at 298.15 K (kcal/mol): -1616.126211667
Atomization enthalpy at 298.15 K (kcal/mol): -1625.016759179
Atomization free energy at 298.15 K (kcal/mol): -1497.701458169