Molecule SMILES: CC1=CC2COCC2C1
Rotational constants A, B, C (GHz): 3.22811, 1.28709, 1.12604
Dipole moment mu (Debye): 1.4943
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1183.9789
Zero-point vibrational energy (Hartree): 0.184981
Internal energy at 0 K (Hartree): -387.118285
Internal energy at 298.15 K (Hartree): -387.110205
Enthalpy at 298.15 K (Hartree): -387.10926
Free energy at 298.15 K (Hartree): -387.151391
Heat capacity at 298.15 K (cal/mol K): 31.319
Atomization energy at 0 K (kcal/mol): -2055.8788712861
Atomization energy at 298.15 K (kcal/mol): -2069.4732262621
Atomization enthalpy at 298.15 K (kcal/mol): -2081.327498781
Atomization free energy at 298.15 K (kcal/mol): -1914.027324291