Molecule SMILES: NC1=CC(=N)OCC1
Rotational constants A, B, C (GHz): 3.63687, 1.813, 1.25019
Dipole moment mu (Debye): 5.0522
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 940.454
Zero-point vibrational energy (Hartree): 0.13304
Internal energy at 0 K (Hartree): -379.951338
Internal energy at 298.15 K (Hartree): -379.944122
Enthalpy at 298.15 K (Hartree): -379.943178
Free energy at 298.15 K (Hartree): -379.982558
Heat capacity at 298.15 K (cal/mol K): 28.034
Atomization energy at 0 K (kcal/mol): -1558.100454437
Atomization energy at 298.15 K (kcal/mol): -1567.792330942
Atomization enthalpy at 298.15 K (kcal/mol): -1576.682878454
Atomization free energy at 298.15 K (kcal/mol): -1450.318253579