Molecule SMILES: CC1(CCN1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.62572, 1.2861, 1.17547
Dipole moment mu (Debye): 4.7099
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1130.0837
Zero-point vibrational energy (Hartree): 0.134748
Internal energy at 0 K (Hartree): -418.005288
Internal energy at 298.15 K (Hartree): -417.996108
Enthalpy at 298.15 K (Hartree): -417.995164
Free energy at 298.15 K (Hartree): -418.03988
Heat capacity at 298.15 K (cal/mol K): 32.667
Atomization energy at 0 K (kcal/mol): -1688.106514039
Atomization energy at 298.15 K (kcal/mol): -1697.4551431211
Atomization enthalpy at 298.15 K (kcal/mol): -1706.938059129
Atomization free energy at 298.15 K (kcal/mol): -1573.313155124