Molecule SMILES: CC1N=CNC1(C)C#N
Rotational constants A, B, C (GHz): 2.31001, 1.53084, 1.27189
Dipole moment mu (Debye): 3.7166
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1076.0845
Zero-point vibrational energy (Hartree): 0.148211
Internal energy at 0 K (Hartree): -398.159197
Internal energy at 298.15 K (Hartree): -398.150478
Enthalpy at 298.15 K (Hartree): -398.149534
Free energy at 298.15 K (Hartree): -398.192246
Heat capacity at 298.15 K (cal/mol K): 32.998
Atomization energy at 0 K (kcal/mol): -1772.414858225
Atomization energy at 298.15 K (kcal/mol): -1782.9413217001
Atomization enthalpy at 298.15 K (kcal/mol): -1793.017233713
Atomization free energy at 298.15 K (kcal/mol): -1649.91568879