Molecule SMILES: C1CNC=C1C(=O)C#N
Rotational constants A, B, C (GHz): 3.36477, 1.16085, 0.87416
Dipole moment mu (Debye): 7.6247
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0717
HOMO-LUMO gap (Hartree): 0.151
Electronic spatial extent r2 (Bohr^2): 1240.1746
Zero-point vibrational energy (Hartree): 0.113877
Internal energy at 0 K (Hartree): -416.845148
Internal energy at 298.15 K (Hartree): -416.836877
Enthalpy at 298.15 K (Hartree): -416.835932
Free energy at 298.15 K (Hartree): -416.878734
Heat capacity at 298.15 K (cal/mol K): 29.296
Atomization energy at 0 K (kcal/mol): -1587.959842693
Atomization energy at 298.15 K (kcal/mol): -1596.1017719681
Atomization enthalpy at 298.15 K (kcal/mol): -1604.398068457
Atomization free energy at 298.15 K (kcal/mol): -1485.9061714961