Molecule SMILES: CC1C2CC1C2C=O
Rotational constants A, B, C (GHz): 3.6043, 1.7107, 1.38142
Dipole moment mu (Debye): 2.4265
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 945.2951
Zero-point vibrational energy (Hartree): 0.153745
Internal energy at 0 K (Hartree): -347.759041
Internal energy at 298.15 K (Hartree): -347.751571
Enthalpy at 298.15 K (Hartree): -347.750626
Free energy at 298.15 K (Hartree): -347.790816
Heat capacity at 298.15 K (cal/mol K): 28.356
Atomization energy at 0 K (kcal/mol): -1734.6406989521
Atomization energy at 298.15 K (kcal/mol): -1745.9515486771
Atomization enthalpy at 298.15 K (kcal/mol): -1756.02746069
Atomization free energy at 298.15 K (kcal/mol): -1614.4520176551