Molecule SMILES: O=C1CC2NC2(C1)C#N
Rotational constants A, B, C (GHz): 3.78302, 1.19503, 1.03072
Dipole moment mu (Debye): 2.4236
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1117.6963
Zero-point vibrational energy (Hartree): 0.113421
Internal energy at 0 K (Hartree): -416.828093
Internal energy at 298.15 K (Hartree): -416.820588
Enthalpy at 298.15 K (Hartree): -416.819644
Free energy at 298.15 K (Hartree): -416.860412
Heat capacity at 298.15 K (cal/mol K): 28.416
Atomization energy at 0 K (kcal/mol): -1577.2576766981
Atomization energy at 298.15 K (kcal/mol): -1585.8802778671
Atomization enthalpy at 298.15 K (kcal/mol): -1594.177201865
Atomization free energy at 298.15 K (kcal/mol): -1474.408951598