Molecule SMILES: CC1NC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.81053, 1.39007, 1.22576
Dipole moment mu (Debye): 3.4247
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 999.3772
Zero-point vibrational energy (Hartree): 0.131693
Internal energy at 0 K (Hartree): -342.798404
Internal energy at 298.15 K (Hartree): -342.790832
Enthalpy at 298.15 K (Hartree): -342.789888
Free energy at 298.15 K (Hartree): -342.830443
Heat capacity at 298.15 K (cal/mol K): 28.045
Atomization energy at 0 K (kcal/mol): -1598.808845794
Atomization energy at 298.15 K (kcal/mol): -1608.2779566041
Atomization enthalpy at 298.15 K (kcal/mol): -1617.168504116
Atomization free energy at 298.15 K (kcal/mol): -1491.796598479