Molecule SMILES: OC1C2COCC1C=C2
Rotational constants A, B, C (GHz): 2.18422, 1.96462, 1.79286
Dipole moment mu (Debye): 2.1583
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 915.7454
Zero-point vibrational energy (Hartree): 0.162313
Internal energy at 0 K (Hartree): -423.026352
Internal energy at 298.15 K (Hartree): -423.019168
Enthalpy at 298.15 K (Hartree): -423.018224
Free energy at 298.15 K (Hartree): -423.057376
Heat capacity at 298.15 K (cal/mol K): 29.752
Atomization energy at 0 K (kcal/mol): -1861.85685354
Atomization energy at 298.15 K (kcal/mol): -1874.235723583
Atomization enthalpy at 298.15 K (kcal/mol): -1884.904631601
Atomization free energy at 298.15 K (kcal/mol): -1731.813770907