Molecule SMILES: CC12CC(CO1)C2C#N
Rotational constants A, B, C (GHz): 2.46711, 1.65417, 1.37418
Dipole moment mu (Debye): 4.5618
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1014.4498
Zero-point vibrational energy (Hartree): 0.148618
Internal energy at 0 K (Hartree): -401.95183
Internal energy at 298.15 K (Hartree): -401.944034
Enthalpy at 298.15 K (Hartree): -401.94309
Free energy at 298.15 K (Hartree): -401.983879
Heat capacity at 298.15 K (cal/mol K): 30.52
Atomization energy at 0 K (kcal/mol): -1803.165309261
Atomization energy at 298.15 K (kcal/mol): -1814.2715910521
Atomization enthalpy at 298.15 K (kcal/mol): -1824.347503065
Atomization free energy at 298.15 K (kcal/mol): -1680.3988209921