Molecule SMILES: O=C1C2C3NC1C23C#N
Rotational constants A, B, C (GHz): 3.05257, 1.46592, 1.21914
Dipole moment mu (Debye): 3.2276
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 986.6326
Zero-point vibrational energy (Hartree): 0.090456
Internal energy at 0 K (Hartree): -415.557055
Internal energy at 298.15 K (Hartree): -415.550307
Enthalpy at 298.15 K (Hartree): -415.549363
Free energy at 298.15 K (Hartree): -415.588504
Heat capacity at 298.15 K (cal/mol K): 25.761
Atomization energy at 0 K (kcal/mol): -1407.52151227
Atomization energy at 298.15 K (kcal/mol): -1414.842032264
Atomization enthalpy at 298.15 K (kcal/mol): -1421.9529642521
Atomization free energy at 298.15 K (kcal/mol): -1317.497816112