Molecule SMILES: CC1CC(C1)(C=O)C#N
Rotational constants A, B, C (GHz): 2.69327, 1.16749, 0.94161
Dipole moment mu (Debye): 5.8562
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1283.0691
Zero-point vibrational energy (Hartree): 0.14614
Internal energy at 0 K (Hartree): -401.96405
Internal energy at 298.15 K (Hartree): -401.954892
Enthalpy at 298.15 K (Hartree): -401.953948
Free energy at 298.15 K (Hartree): -401.998281
Heat capacity at 298.15 K (cal/mol K): 33.181
Atomization energy at 0 K (kcal/mol): -1810.8334692411
Atomization energy at 298.15 K (kcal/mol): -1821.0850837741
Atomization enthalpy at 298.15 K (kcal/mol): -1831.160995787
Atomization free energy at 298.15 K (kcal/mol): -1689.4362056101