Molecule SMILES: O=CC1(CNC=N1)C#N
Rotational constants A, B, C (GHz): 2.20585, 1.68194, 1.25759
Dipole moment mu (Debye): 4.9031
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1005.9852
Zero-point vibrational energy (Hartree): 0.101183
Internal energy at 0 K (Hartree): -432.888308
Internal energy at 298.15 K (Hartree): -432.880173
Enthalpy at 298.15 K (Hartree): -432.879229
Free energy at 298.15 K (Hartree): -432.921541
Heat capacity at 298.15 K (cal/mol K): 28.815
Atomization energy at 0 K (kcal/mol): -1466.438959789
Atomization energy at 298.15 K (kcal/mol): -1473.777050035
Atomization enthalpy at 298.15 K (kcal/mol): -1481.480978028
Atomization free energy at 298.15 K (kcal/mol): -1370.541151882