Molecule SMILES: CC12COC(C1)C=C2
Rotational constants A, B, C (GHz): 3.45133, 2.28255, 1.95672
Dipole moment mu (Debye): 1.5777
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 779.7841
Zero-point vibrational energy (Hartree): 0.155743
Internal energy at 0 K (Hartree): -347.806215
Internal energy at 298.15 K (Hartree): -347.799664
Enthalpy at 298.15 K (Hartree): -347.79872
Free energy at 298.15 K (Hartree): -347.836298
Heat capacity at 298.15 K (cal/mol K): 27.186
Atomization energy at 0 K (kcal/mol): -1764.242808518
Atomization energy at 298.15 K (kcal/mol): -1776.130339014
Atomization enthalpy at 298.15 K (kcal/mol): -1786.206878536
Atomization free energy at 298.15 K (kcal/mol): -1642.992381993