Molecule SMILES: CC1=CCNC1C#N
Rotational constants A, B, C (GHz): 2.98146, 1.96687, 1.28662
Dipole moment mu (Debye): 4.7109
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 941.6864
Zero-point vibrational energy (Hartree): 0.131354
Internal energy at 0 K (Hartree): -342.801253
Internal energy at 298.15 K (Hartree): -342.793435
Enthalpy at 298.15 K (Hartree): -342.792491
Free energy at 298.15 K (Hartree): -342.833604
Heat capacity at 298.15 K (cal/mol K): 28.348
Atomization energy at 0 K (kcal/mol): -1600.596618935
Atomization energy at 298.15 K (kcal/mol): -1609.911362531
Atomization enthalpy at 298.15 K (kcal/mol): -1618.801910043
Atomization free energy at 298.15 K (kcal/mol): -1493.780154428