Molecule SMILES: CCCN=C(C#N)NC
Rotational constants A, B, C (GHz): 2.25772, 0.92667, 0.68954
Dipole moment mu (Debye): 2.8807
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1679.5455
Zero-point vibrational energy (Hartree): 0.169322
Internal energy at 0 K (Hartree): -399.348228
Internal energy at 298.15 K (Hartree): -399.337275
Enthalpy at 298.15 K (Hartree): -399.33633
Free energy at 298.15 K (Hartree): -399.385345
Heat capacity at 298.15 K (cal/mol K): 37.513
Atomization energy at 0 K (kcal/mol): -1890.69089209
Atomization energy at 298.15 K (kcal/mol): -1901.592605947
Atomization enthalpy at 298.15 K (kcal/mol): -1912.853882461
Atomization free energy at 298.15 K (kcal/mol): -1757.373467495