Molecule SMILES: CC1CC(C1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.81984, 0.93539, 0.83517
Dipole moment mu (Debye): 3.9322
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2909
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1397.4482
Zero-point vibrational energy (Hartree): 0.146429
Internal energy at 0 K (Hartree): -401.964798
Internal energy at 298.15 K (Hartree): -401.955623
Enthalpy at 298.15 K (Hartree): -401.954679
Free energy at 298.15 K (Hartree): -401.999785
Heat capacity at 298.15 K (cal/mol K): 32.761
Atomization energy at 0 K (kcal/mol): -1811.302845973
Atomization energy at 298.15 K (kcal/mol): -1821.5437928531
Atomization enthalpy at 298.15 K (kcal/mol): -1831.619704866
Atomization free energy at 298.15 K (kcal/mol): -1690.379979146