Molecule SMILES: OC12CC3OC1C3C=C2
Rotational constants A, B, C (GHz): 2.55119, 2.23182, 1.63995
Dipole moment mu (Debye): 2.6988
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 859.2483
Zero-point vibrational energy (Hartree): 0.13756
Internal energy at 0 K (Hartree): -421.79587
Internal energy at 298.15 K (Hartree): -421.789282
Enthalpy at 298.15 K (Hartree): -421.788338
Free energy at 298.15 K (Hartree): -421.826352
Heat capacity at 298.15 K (cal/mol K): 27.93
Atomization energy at 0 K (kcal/mol): -1717.569944116
Atomization energy at 298.15 K (kcal/mol): -1728.5457040351
Atomization enthalpy at 298.15 K (kcal/mol): -1738.028620043
Atomization free energy at 298.15 K (kcal/mol): -1600.557713377