Molecule SMILES: CCN(C)C(=NC)C#N
Rotational constants A, B, C (GHz): 2.19546, 1.28454, 0.90351
Dipole moment mu (Debye): 3.0668
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1362.3033
Zero-point vibrational energy (Hartree): 0.168778
Internal energy at 0 K (Hartree): -399.340972
Internal energy at 298.15 K (Hartree): -399.330013
Enthalpy at 298.15 K (Hartree): -399.329069
Free energy at 298.15 K (Hartree): -399.377716
Heat capacity at 298.15 K (cal/mol K): 37.467
Atomization energy at 0 K (kcal/mol): -1886.137686786
Atomization energy at 298.15 K (kcal/mol): -1897.035635589
Atomization enthalpy at 298.15 K (kcal/mol): -1908.297539612
Atomization free energy at 298.15 K (kcal/mol): -1752.586201334