Molecule SMILES: COC12CC1OCC=C2
Rotational constants A, B, C (GHz): 3.25341, 1.35399, 1.11226
Dipole moment mu (Debye): 1.5685
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1140.9707
Zero-point vibrational energy (Hartree): 0.158693
Internal energy at 0 K (Hartree): -422.992818
Internal energy at 298.15 K (Hartree): -422.984379
Enthalpy at 298.15 K (Hartree): -422.983435
Free energy at 298.15 K (Hartree): -423.025797
Heat capacity at 298.15 K (cal/mol K): 32.096
Atomization energy at 0 K (kcal/mol): -1840.8139667341
Atomization energy at 298.15 K (kcal/mol): -1852.4053129821
Atomization enthalpy at 298.15 K (kcal/mol): -1863.074221
Atomization free energy at 298.15 K (kcal/mol): -1711.9976641961