Molecule SMILES: O=C1CC2C1COC2=O
Rotational constants A, B, C (GHz): 3.07543, 1.49546, 1.19453
Dipole moment mu (Debye): 3.4476
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1007.0983
Zero-point vibrational energy (Hartree): 0.113266
Internal energy at 0 K (Hartree): -457.811767
Internal energy at 298.15 K (Hartree): -457.804557
Enthalpy at 298.15 K (Hartree): -457.803613
Free energy at 298.15 K (Hartree): -457.844148
Heat capacity at 298.15 K (cal/mol K): 26.872
Atomization energy at 0 K (kcal/mol): -1591.2122218401
Atomization energy at 298.15 K (kcal/mol): -1600.0199381641
Atomization enthalpy at 298.15 K (kcal/mol): -1608.316862162
Atomization free energy at 298.15 K (kcal/mol): -1488.5065687921