Molecule SMILES: OCC12CC1C(O)C=C2
Rotational constants A, B, C (GHz): 3.97907, 1.08423, 0.96913
Dipole moment mu (Debye): 2.1839
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1240.347
Zero-point vibrational energy (Hartree): 0.159231
Internal energy at 0 K (Hartree): -423.008604
Internal energy at 298.15 K (Hartree): -422.9999
Enthalpy at 298.15 K (Hartree): -422.998956
Free energy at 298.15 K (Hartree): -423.04184
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1850.7198238081
Atomization energy at 298.15 K (kcal/mol): -1862.1448801711
Atomization enthalpy at 298.15 K (kcal/mol): -1872.813788189
Atomization free energy at 298.15 K (kcal/mol): -1722.0647910831