Molecule SMILES: OC1COC2C1CC2=O
Rotational constants A, B, C (GHz): 3.44712, 1.3437, 1.14295
Dipole moment mu (Debye): 3.303
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1066.1169
Zero-point vibrational energy (Hartree): 0.135621
Internal energy at 0 K (Hartree): -458.961475
Internal energy at 298.15 K (Hartree): -458.95358
Enthalpy at 298.15 K (Hartree): -458.952636
Free energy at 298.15 K (Hartree): -458.994376
Heat capacity at 298.15 K (cal/mol K): 29.897
Atomization energy at 0 K (kcal/mol): -1684.8127192981
Atomization energy at 298.15 K (kcal/mol): -1694.967697445
Atomization enthalpy at 298.15 K (kcal/mol): -1704.450613453
Atomization free energy at 298.15 K (kcal/mol): -1569.062409158