Molecule SMILES: OC1CC2C1COC2=O
Rotational constants A, B, C (GHz): 2.64196, 1.61112, 1.361
Dipole moment mu (Debye): 3.4926
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 986.3727
Zero-point vibrational energy (Hartree): 0.137512
Internal energy at 0 K (Hartree): -458.99184
Internal energy at 298.15 K (Hartree): -458.984311
Enthalpy at 298.15 K (Hartree): -458.983367
Free energy at 298.15 K (Hartree): -459.024289
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1703.8670300831
Atomization energy at 298.15 K (kcal/mol): -1714.2516765241
Atomization enthalpy at 298.15 K (kcal/mol): -1723.734592532
Atomization free energy at 298.15 K (kcal/mol): -1587.833085875