Molecule SMILES: C1CC=C(C1)COC=O
Rotational constants A, B, C (GHz): 4.09157, 0.8173, 0.72755
Dipole moment mu (Debye): 4.1078
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1557.1336
Zero-point vibrational energy (Hartree): 0.159284
Internal energy at 0 K (Hartree): -423.064394
Internal energy at 298.15 K (Hartree): -423.055479
Enthalpy at 298.15 K (Hartree): -423.054534
Free energy at 298.15 K (Hartree): -423.099572
Heat capacity at 298.15 K (cal/mol K): 31.646
Atomization energy at 0 K (kcal/mol): -1885.728550918
Atomization energy at 298.15 K (kcal/mol): -1897.021202882
Atomization enthalpy at 298.15 K (kcal/mol): -1907.689483391
Atomization free energy at 298.15 K (kcal/mol): -1758.292140671