Molecule SMILES: CC1C2COCC=CC12
Rotational constants A, B, C (GHz): 2.27724, 1.65714, 1.37102
Dipole moment mu (Debye): 1.1009
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1075.3136
Zero-point vibrational energy (Hartree): 0.184419
Internal energy at 0 K (Hartree): -387.077255
Internal energy at 298.15 K (Hartree): -387.068949
Enthalpy at 298.15 K (Hartree): -387.068004
Free energy at 298.15 K (Hartree): -387.109925
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -2030.132177016
Atomization energy at 298.15 K (kcal/mol): -2043.584714958
Atomization enthalpy at 298.15 K (kcal/mol): -2055.438987477
Atomization free energy at 298.15 K (kcal/mol): -1888.007036097