Molecule SMILES: N=C(NCC1CN1)C#N
Rotational constants A, B, C (GHz): 4.38608, 0.72587, 0.64284
Dipole moment mu (Debye): 3.0163
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1670.5173
Zero-point vibrational energy (Hartree): 0.136628
Internal energy at 0 K (Hartree): -414.168345
Internal energy at 298.15 K (Hartree): -414.15902
Enthalpy at 298.15 K (Hartree): -414.158075
Free energy at 298.15 K (Hartree): -414.20398
Heat capacity at 298.15 K (cal/mol K): 32.616
Atomization energy at 0 K (kcal/mol): -1629.551139213
Atomization energy at 298.15 K (kcal/mol): -1638.808151981
Atomization enthalpy at 298.15 K (kcal/mol): -1648.29044048
Atomization free energy at 298.15 K (kcal/mol): -1515.052082019