Molecule SMILES: CC12CC(C)(C#N)C1O2
Rotational constants A, B, C (GHz): 3.1545, 1.27306, 1.09185
Dipole moment mu (Debye): 5.4745
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1160.7029
Zero-point vibrational energy (Hartree): 0.145765
Internal energy at 0 K (Hartree): -401.936886
Internal energy at 298.15 K (Hartree): -401.928023
Enthalpy at 298.15 K (Hartree): -401.927078
Free energy at 298.15 K (Hartree): -401.970057
Heat capacity at 298.15 K (cal/mol K): 33.375
Atomization energy at 0 K (kcal/mol): -1793.7878147651
Atomization energy at 298.15 K (kcal/mol): -1804.2245444531
Atomization enthalpy at 298.15 K (kcal/mol): -1814.299828957
Atomization free energy at 298.15 K (kcal/mol): -1671.7253915941