Molecule SMILES: CC1=CCNC(C1)C#N
Rotational constants A, B, C (GHz): 2.93605, 1.15685, 0.86232
Dipole moment mu (Debye): 4.5515
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1330.3236
Zero-point vibrational energy (Hartree): 0.16089
Internal energy at 0 K (Hartree): -382.094171
Internal energy at 298.15 K (Hartree): -382.085514
Enthalpy at 298.15 K (Hartree): -382.084569
Free energy at 298.15 K (Hartree): -382.127481
Heat capacity at 298.15 K (cal/mol K): 32.642
Atomization energy at 0 K (kcal/mol): -1880.2146293351
Atomization energy at 298.15 K (kcal/mol): -1891.6691786211
Atomization enthalpy at 298.15 K (kcal/mol): -1902.33745913
Atomization free energy at 298.15 K (kcal/mol): -1751.501865782