Molecule SMILES: CC12CC1(OC2=O)C#N
Rotational constants A, B, C (GHz): 2.76795, 1.40978, 1.17592
Dipole moment mu (Debye): 4.0526
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1049.7261
Zero-point vibrational energy (Hartree): 0.099687
Internal energy at 0 K (Hartree): -436.695719
Internal energy at 298.15 K (Hartree): -436.687684
Enthalpy at 298.15 K (Hartree): -436.68674
Free energy at 298.15 K (Hartree): -436.728497
Heat capacity at 298.15 K (cal/mol K): 29.163
Atomization energy at 0 K (kcal/mol): -1506.4627388271
Atomization energy at 298.15 K (kcal/mol): -1513.864207482
Atomization enthalpy at 298.15 K (kcal/mol): -1521.568135475
Atomization free energy at 298.15 K (kcal/mol): -1410.639604491