Molecule SMILES: O=CC1(CCN1)C#N
Rotational constants A, B, C (GHz): 2.79672, 2.02507, 1.45308
Dipole moment mu (Debye): 3.6844
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 865.5694
Zero-point vibrational energy (Hartree): 0.107116
Internal energy at 0 K (Hartree): -378.712422
Internal energy at 298.15 K (Hartree): -378.704884
Enthalpy at 298.15 K (Hartree): -378.70394
Free energy at 298.15 K (Hartree): -378.744522
Heat capacity at 298.15 K (cal/mol K): 26.726
Atomization energy at 0 K (kcal/mol): -1408.5211341071
Atomization energy at 298.15 K (kcal/mol): -1416.233847226
Atomization enthalpy at 298.15 K (kcal/mol): -1423.938402728
Atomization free energy at 298.15 K (kcal/mol): -1314.662102941