Molecule SMILES: CCC1C2OCC2C1=O
Rotational constants A, B, C (GHz): 2.64242, 1.41511, 1.09132
Dipole moment mu (Debye): 1.9476
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1165.7373
Zero-point vibrational energy (Hartree): 0.158598
Internal energy at 0 K (Hartree): -423.011219
Internal energy at 298.15 K (Hartree): -423.002645
Enthalpy at 298.15 K (Hartree): -423.001701
Free energy at 298.15 K (Hartree): -423.044951
Heat capacity at 298.15 K (cal/mol K): 31.641
Atomization energy at 0 K (kcal/mol): -1852.3607598431
Atomization energy at 298.15 K (kcal/mol): -1863.867392376
Atomization enthalpy at 298.15 K (kcal/mol): -1874.5363003941
Atomization free energy at 298.15 K (kcal/mol): -1724.0169715821