Molecule SMILES: COC12CC3C(OC1)C23
Rotational constants A, B, C (GHz): 3.2871, 1.51644, 1.30664
Dipole moment mu (Debye): 1.2161
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1026.7014
Zero-point vibrational energy (Hartree): 0.159879
Internal energy at 0 K (Hartree): -422.978432
Internal energy at 298.15 K (Hartree): -422.97079
Enthalpy at 298.15 K (Hartree): -422.969846
Free energy at 298.15 K (Hartree): -423.010413
Heat capacity at 298.15 K (cal/mol K): 30.209
Atomization energy at 0 K (kcal/mol): -1831.7866222601
Atomization energy at 298.15 K (kcal/mol): -1843.8780931811
Atomization enthalpy at 298.15 K (kcal/mol): -1854.547001199
Atomization free energy at 298.15 K (kcal/mol): -1702.3440657401