Molecule SMILES: CCCNC(=NC)C#N
Rotational constants A, B, C (GHz): 3.23111, 0.73227, 0.60666
Dipole moment mu (Debye): 3.2024
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1854.8677
Zero-point vibrational energy (Hartree): 0.1691
Internal energy at 0 K (Hartree): -399.348219
Internal energy at 298.15 K (Hartree): -399.337234
Enthalpy at 298.15 K (Hartree): -399.33629
Free energy at 298.15 K (Hartree): -399.385486
Heat capacity at 298.15 K (cal/mol K): 37.533
Atomization energy at 0 K (kcal/mol): -1890.685244509
Atomization energy at 298.15 K (kcal/mol): -1901.5668780781
Atomization enthalpy at 298.15 K (kcal/mol): -1912.828782101
Atomization free energy at 298.15 K (kcal/mol): -1757.461946264