Molecule SMILES: CC12CC3CC1C2C3=O
Rotational constants A, B, C (GHz): 2.86127, 1.61275, 1.44906
Dipole moment mu (Debye): 3.3805
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 995.7815
Zero-point vibrational energy (Hartree): 0.161615
Internal energy at 0 K (Hartree): -385.929294
Internal energy at 298.15 K (Hartree): -385.922059
Enthalpy at 298.15 K (Hartree): -385.921115
Free energy at 298.15 K (Hartree): -385.9606
Heat capacity at 298.15 K (cal/mol K): 29.616
Atomization energy at 0 K (kcal/mol): -1937.6279377811
Atomization energy at 298.15 K (kcal/mol): -1949.9754323741
Atomization enthalpy at 298.15 K (kcal/mol): -1960.644340392
Atomization free energy at 298.15 K (kcal/mol): -1808.0178363581