Molecule SMILES: O=C1CC(C#N)N2CC12
Rotational constants A, B, C (GHz): 3.58484, 1.28085, 1.05271
Dipole moment mu (Debye): 1.6318
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1086.3999
Zero-point vibrational energy (Hartree): 0.113579
Internal energy at 0 K (Hartree): -416.813984
Internal energy at 298.15 K (Hartree): -416.806575
Enthalpy at 298.15 K (Hartree): -416.805631
Free energy at 298.15 K (Hartree): -416.846197
Heat capacity at 298.15 K (cal/mol K): 27.909
Atomization energy at 0 K (kcal/mol): -1568.404152217
Atomization energy at 298.15 K (kcal/mol): -1577.0869942501
Atomization enthalpy at 298.15 K (kcal/mol): -1585.383918248
Atomization free energy at 298.15 K (kcal/mol): -1465.488911163