Molecule SMILES: CC1C2C3CC1(C=O)C23
Rotational constants A, B, C (GHz): 2.52406, 1.59546, 1.27626
Dipole moment mu (Debye): 2.9189
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1059.1303
Zero-point vibrational energy (Hartree): 0.158869
Internal energy at 0 K (Hartree): -385.851388
Internal energy at 298.15 K (Hartree): -385.84333
Enthalpy at 298.15 K (Hartree): -385.842386
Free energy at 298.15 K (Hartree): -385.884133
Heat capacity at 298.15 K (cal/mol K): 31.158
Atomization energy at 0 K (kcal/mol): -1888.7412216271
Atomization energy at 298.15 K (kcal/mol): -1900.5722763131
Atomization enthalpy at 298.15 K (kcal/mol): -1911.241184331
Atomization free energy at 298.15 K (kcal/mol): -1760.0341056551