Molecule SMILES: CCC12C3CC1C(=O)C23
Rotational constants A, B, C (GHz): 2.38949, 1.61538, 1.21907
Dipole moment mu (Debye): 3.7007
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1097.7997
Zero-point vibrational energy (Hartree): 0.159505
Internal energy at 0 K (Hartree): -385.868882
Internal energy at 298.15 K (Hartree): -385.860799
Enthalpy at 298.15 K (Hartree): -385.859854
Free energy at 298.15 K (Hartree): -385.901772
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1899.718864073
Atomization energy at 298.15 K (kcal/mol): -1911.5342310341
Atomization enthalpy at 298.15 K (kcal/mol): -1922.202511543
Atomization free energy at 298.15 K (kcal/mol): -1771.1027369061