Molecule SMILES: OCC1CC2CC1C2=O
Rotational constants A, B, C (GHz): 2.86351, 1.27706, 1.12415
Dipole moment mu (Debye): 1.9327
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1148.7504
Zero-point vibrational energy (Hartree): 0.160435
Internal energy at 0 K (Hartree): -423.02473
Internal energy at 298.15 K (Hartree): -423.016618
Enthalpy at 298.15 K (Hartree): -423.015673
Free energy at 298.15 K (Hartree): -423.057568
Heat capacity at 298.15 K (cal/mol K): 31.23
Atomization energy at 0 K (kcal/mol): -1860.839033942
Atomization energy at 298.15 K (kcal/mol): -1872.635575633
Atomization enthalpy at 298.15 K (kcal/mol): -1883.303856142
Atomization free energy at 298.15 K (kcal/mol): -1731.934252635