Molecule SMILES: CC1COCC(C)=C1
Rotational constants A, B, C (GHz): 3.10739, 1.73025, 1.1912
Dipole moment mu (Debye): 1.2327
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1064.146
Zero-point vibrational energy (Hartree): 0.17733
Internal energy at 0 K (Hartree): -349.021838
Internal energy at 298.15 K (Hartree): -349.013537
Enthalpy at 298.15 K (Hartree): -349.012593
Free energy at 298.15 K (Hartree): -349.054198
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1899.205561711
Atomization energy at 298.15 K (kcal/mol): -1911.772056945
Atomization enthalpy at 298.15 K (kcal/mol): -1923.034588477
Atomization free energy at 298.15 K (kcal/mol): -1766.013011407