Molecule SMILES: N=C1NC(=CCO1)C#N
Rotational constants A, B, C (GHz): 3.33086, 1.26084, 0.9333
Dipole moment mu (Debye): 3.6084
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1162.3028
Zero-point vibrational energy (Hartree): 0.102691
Internal energy at 0 K (Hartree): -432.898581
Internal energy at 298.15 K (Hartree): -432.89086
Enthalpy at 298.15 K (Hartree): -432.889916
Free energy at 298.15 K (Hartree): -432.931241
Heat capacity at 298.15 K (cal/mol K): 28.375
Atomization energy at 0 K (kcal/mol): -1472.885359746
Atomization energy at 298.15 K (kcal/mol): -1480.483238718
Atomization enthalpy at 298.15 K (kcal/mol): -1488.187166711
Atomization free energy at 298.15 K (kcal/mol): -1376.627989182