Molecule SMILES: OCC1CC2CC2C1=O
Rotational constants A, B, C (GHz): 2.85067, 1.37751, 1.09971
Dipole moment mu (Debye): 4.1287
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1138.4798
Zero-point vibrational energy (Hartree): 0.16062
Internal energy at 0 K (Hartree): -423.044234
Internal energy at 298.15 K (Hartree): -423.036137
Enthalpy at 298.15 K (Hartree): -423.035193
Free energy at 298.15 K (Hartree): -423.07724
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -1873.0779694781
Atomization energy at 298.15 K (kcal/mol): -1884.8839238041
Atomization enthalpy at 298.15 K (kcal/mol): -1895.552831822
Atomization free energy at 298.15 K (kcal/mol): -1744.278609683