Molecule SMILES: CC1C2CC2C=CC1=O
Rotational constants A, B, C (GHz): 2.41881, 1.79945, 1.16689
Dipole moment mu (Debye): 3.5869
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1075.8163
Zero-point vibrational energy (Hartree): 0.160596
Internal energy at 0 K (Hartree): -385.920408
Internal energy at 298.15 K (Hartree): -385.912444
Enthalpy at 298.15 K (Hartree): -385.9115
Free energy at 298.15 K (Hartree): -385.952861
Heat capacity at 298.15 K (cal/mol K): 31.251
Atomization energy at 0 K (kcal/mol): -1932.0518928071
Atomization energy at 298.15 K (kcal/mol): -1943.9419333391
Atomization enthalpy at 298.15 K (kcal/mol): -1954.610841357
Atomization free energy at 298.15 K (kcal/mol): -1803.1615442071