Molecule SMILES: OC1CC2COC1C2=O
Rotational constants A, B, C (GHz): 2.64309, 1.60328, 1.49877
Dipole moment mu (Debye): 3.2801
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 955.9994
Zero-point vibrational energy (Hartree): 0.137199
Internal energy at 0 K (Hartree): -458.968272
Internal energy at 298.15 K (Hartree): -458.960739
Enthalpy at 298.15 K (Hartree): -458.959795
Free energy at 298.15 K (Hartree): -459.000367
Heat capacity at 298.15 K (cal/mol K): 29.054
Atomization energy at 0 K (kcal/mol): -1689.0778979711
Atomization energy at 298.15 K (kcal/mol): -1699.460034376
Atomization enthalpy at 298.15 K (kcal/mol): -1708.942950384
Atomization free energy at 298.15 K (kcal/mol): -1572.8218155771