Molecule SMILES: NC1(CC#N)COC1=N
Rotational constants A, B, C (GHz): 2.71862, 1.2826, 1.11074
Dipole moment mu (Debye): 4.4891
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1121.4757
Zero-point vibrational energy (Hartree): 0.124561
Internal energy at 0 K (Hartree): -434.06774
Internal energy at 298.15 K (Hartree): -434.058989
Enthalpy at 298.15 K (Hartree): -434.058045
Free energy at 298.15 K (Hartree): -434.101553
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1578.691534763
Atomization energy at 298.15 K (kcal/mol): -1587.420184953
Atomization enthalpy at 298.15 K (kcal/mol): -1596.310104956
Atomization free energy at 298.15 K (kcal/mol): -1469.786720304