Molecule SMILES: CC(N)C(N)(CN)C#N
Rotational constants A, B, C (GHz): 2.03937, 1.2615, 1.19203
Dipole moment mu (Debye): 4.4439
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1234.555
Zero-point vibrational energy (Hartree): 0.182575
Internal energy at 0 K (Hartree): -416.581659
Internal energy at 298.15 K (Hartree): -416.570831
Enthalpy at 298.15 K (Hartree): -416.569887
Free energy at 298.15 K (Hartree): -416.616774
Heat capacity at 298.15 K (cal/mol K): 40.22
Atomization energy at 0 K (kcal/mol): -1888.224154211
Atomization energy at 298.15 K (kcal/mol): -1900.092231928
Atomization enthalpy at 298.15 K (kcal/mol): -1911.947131956
Atomization free energy at 298.15 K (kcal/mol): -1746.656868793