Molecule SMILES: OC1CC1(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.52331, 1.38306, 1.12405
Dipole moment mu (Debye): 2.5228
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1130.8654
Zero-point vibrational energy (Hartree): 0.134395
Internal energy at 0 K (Hartree): -417.96168
Internal energy at 298.15 K (Hartree): -417.952698
Enthalpy at 298.15 K (Hartree): -417.951754
Free energy at 298.15 K (Hartree): -417.995567
Heat capacity at 298.15 K (cal/mol K): 32.801
Atomization energy at 0 K (kcal/mol): -1660.742101567
Atomization energy at 298.15 K (kcal/mol): -1670.2149774311
Atomization enthalpy at 298.15 K (kcal/mol): -1679.697893439
Atomization free energy at 298.15 K (kcal/mol): -1545.506348807