Molecule SMILES: CCN(C)C(=N)C#N
Rotational constants A, B, C (GHz): 3.64723, 1.43775, 1.12988
Dipole moment mu (Debye): 3.2969
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1066.9967
Zero-point vibrational energy (Hartree): 0.141739
Internal energy at 0 K (Hartree): -360.0575
Internal energy at 298.15 K (Hartree): -360.04834
Enthalpy at 298.15 K (Hartree): -360.047396
Free energy at 298.15 K (Hartree): -360.091647
Heat capacity at 298.15 K (cal/mol K): 31.759
Atomization energy at 0 K (kcal/mol): -1612.4471264
Atomization energy at 298.15 K (kcal/mol): -1621.807678153
Atomization enthalpy at 298.15 K (kcal/mol): -1631.29122167
Atomization free energy at 298.15 K (kcal/mol): -1499.7640802521