Molecule SMILES: CC12CCC(O1)C2C=O
Rotational constants A, B, C (GHz): 2.66836, 1.44232, 1.17314
Dipole moment mu (Debye): 2.7485
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1110.6327
Zero-point vibrational energy (Hartree): 0.15885
Internal energy at 0 K (Hartree): -423.024472
Internal energy at 298.15 K (Hartree): -423.016262
Enthalpy at 298.15 K (Hartree): -423.015318
Free energy at 298.15 K (Hartree): -423.057214
Heat capacity at 298.15 K (cal/mol K): 31.631
Atomization energy at 0 K (kcal/mol): -1860.6771366201
Atomization energy at 298.15 K (kcal/mol): -1872.412182429
Atomization enthalpy at 298.15 K (kcal/mol): -1883.081090447
Atomization free energy at 298.15 K (kcal/mol): -1731.712114449