Molecule SMILES: O=CC12COC(C1)C=C2
Rotational constants A, B, C (GHz): 3.3518, 1.47942, 1.31438
Dipole moment mu (Debye): 2.8033
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 988.2487
Zero-point vibrational energy (Hartree): 0.137053
Internal energy at 0 K (Hartree): -421.82687
Internal energy at 298.15 K (Hartree): -421.81971
Enthalpy at 298.15 K (Hartree): -421.818766
Free energy at 298.15 K (Hartree): -421.858639
Heat capacity at 298.15 K (cal/mol K): 28.218
Atomization energy at 0 K (kcal/mol): -1737.022723116
Atomization energy at 298.15 K (kcal/mol): -1747.639547887
Atomization enthalpy at 298.15 K (kcal/mol): -1757.122463895
Atomization free energy at 298.15 K (kcal/mol): -1620.81809646