Molecule SMILES: CC12CC1CC(=O)C2
Rotational constants A, B, C (GHz): 3.97899, 1.68503, 1.41618
Dipole moment mu (Debye): 2.8666
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 927.0691
Zero-point vibrational energy (Hartree): 0.153857
Internal energy at 0 K (Hartree): -347.83453
Internal energy at 298.15 K (Hartree): -347.827105
Enthalpy at 298.15 K (Hartree): -347.82616
Free energy at 298.15 K (Hartree): -347.866012
Heat capacity at 298.15 K (cal/mol K): 29.049
Atomization energy at 0 K (kcal/mol): -1782.010725853
Atomization energy at 298.15 K (kcal/mol): -1793.3498134831
Atomization enthalpy at 298.15 K (kcal/mol): -1803.425725496
Atomization free energy at 298.15 K (kcal/mol): -1661.6381844191