Molecule SMILES: O=C(C#N)N1C2CC1C2
Rotational constants A, B, C (GHz): 3.3355, 1.30463, 1.09897
Dipole moment mu (Debye): 5.4999
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1089.5919
Zero-point vibrational energy (Hartree): 0.113109
Internal energy at 0 K (Hartree): -416.76349
Internal energy at 298.15 K (Hartree): -416.755973
Enthalpy at 298.15 K (Hartree): -416.755029
Free energy at 298.15 K (Hartree): -416.796095
Heat capacity at 298.15 K (cal/mol K): 27.709
Atomization energy at 0 K (kcal/mol): -1536.718712771
Atomization energy at 298.15 K (kcal/mol): -1545.333783832
Atomization enthalpy at 298.15 K (kcal/mol): -1553.63070783
Atomization free energy at 298.15 K (kcal/mol): -1434.049455245