Molecule SMILES: NC1CC(=N)OC1C#N
Rotational constants A, B, C (GHz): 2.51476, 1.44107, 1.08641
Dipole moment mu (Debye): 3.319
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1111.2939
Zero-point vibrational energy (Hartree): 0.125763
Internal energy at 0 K (Hartree): -434.089075
Internal energy at 298.15 K (Hartree): -434.080832
Enthalpy at 298.15 K (Hartree): -434.079888
Free energy at 298.15 K (Hartree): -434.122184
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1592.079439278
Atomization energy at 298.15 K (kcal/mol): -1601.12686404
Atomization enthalpy at 298.15 K (kcal/mol): -1610.016784043
Atomization free energy at 298.15 K (kcal/mol): -1482.732858483