Molecule SMILES: OCC1CC=CC1C=O
Rotational constants A, B, C (GHz): 1.99574, 1.4623, 0.91973
Dipole moment mu (Debye): 1.8826
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1263.1644
Zero-point vibrational energy (Hartree): 0.158631
Internal energy at 0 K (Hartree): -423.036659
Internal energy at 298.15 K (Hartree): -423.02757
Enthalpy at 298.15 K (Hartree): -423.026625
Free energy at 298.15 K (Hartree): -423.071366
Heat capacity at 298.15 K (cal/mol K): 32.954
Atomization energy at 0 K (kcal/mol): -1868.3245888031
Atomization energy at 298.15 K (kcal/mol): -1879.5080542011
Atomization enthalpy at 298.15 K (kcal/mol): -1890.17633471
Atomization free energy at 298.15 K (kcal/mol): -1740.5926218171