Molecule SMILES: CC12OC1CC=C2CO
Rotational constants A, B, C (GHz): 2.58928, 1.3865, 1.01976
Dipole moment mu (Debye): 0.9962
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1199.1761
Zero-point vibrational energy (Hartree): 0.15824
Internal energy at 0 K (Hartree): -423.017097
Internal energy at 298.15 K (Hartree): -423.008312
Enthalpy at 298.15 K (Hartree): -423.007368
Free energy at 298.15 K (Hartree): -423.050404
Heat capacity at 298.15 K (cal/mol K): 33.331
Atomization energy at 0 K (kcal/mol): -1856.049257745
Atomization energy at 298.15 K (kcal/mol): -1867.4234858791
Atomization enthalpy at 298.15 K (kcal/mol): -1878.092393897
Atomization free energy at 298.15 K (kcal/mol): -1727.438778159