Molecule SMILES: CC12COCC=C1CO2
Rotational constants A, B, C (GHz): 2.68561, 1.69345, 1.30073
Dipole moment mu (Debye): 1.6301
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1028.1906
Zero-point vibrational energy (Hartree): 0.159858
Internal energy at 0 K (Hartree): -423.000849
Internal energy at 298.15 K (Hartree): -422.992987
Enthalpy at 298.15 K (Hartree): -422.992043
Free energy at 298.15 K (Hartree): -423.032751
Heat capacity at 298.15 K (cal/mol K): 31.057
Atomization energy at 0 K (kcal/mol): -1845.8534915131
Atomization energy at 298.15 K (kcal/mol): -1857.8069104541
Atomization enthalpy at 298.15 K (kcal/mol): -1868.475818472
Atomization free energy at 298.15 K (kcal/mol): -1716.361361782