Molecule SMILES: N=C1OCC2NC12C#N
Rotational constants A, B, C (GHz): 2.71488, 1.67847, 1.1954
Dipole moment mu (Debye): 5.1023
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 993.2083
Zero-point vibrational energy (Hartree): 0.102814
Internal energy at 0 K (Hartree): -432.861421
Internal energy at 298.15 K (Hartree): -432.854161
Enthalpy at 298.15 K (Hartree): -432.853217
Free energy at 298.15 K (Hartree): -432.893295
Heat capacity at 298.15 K (cal/mol K): 27.191
Atomization energy at 0 K (kcal/mol): -1449.567125306
Atomization energy at 298.15 K (kcal/mol): -1457.454285927
Atomization enthalpy at 298.15 K (kcal/mol): -1465.15821392
Atomization free energy at 298.15 K (kcal/mol): -1352.8165326681