Molecule SMILES: CC12CC1C(=O)CC2
Rotational constants A, B, C (GHz): 3.77135, 1.72422, 1.4781
Dipole moment mu (Debye): 3.3291
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 914.5564
Zero-point vibrational energy (Hartree): 0.154584
Internal energy at 0 K (Hartree): -347.83677
Internal energy at 298.15 K (Hartree): -347.829416
Enthalpy at 298.15 K (Hartree): -347.828472
Free energy at 298.15 K (Hartree): -347.86805
Heat capacity at 298.15 K (cal/mol K): 28.837
Atomization energy at 0 K (kcal/mol): -1783.4163460131
Atomization energy at 298.15 K (kcal/mol): -1794.799986782
Atomization enthalpy at 298.15 K (kcal/mol): -1804.876526304
Atomization free energy at 298.15 K (kcal/mol): -1662.917047761