Molecule SMILES: NC1(C#N)C2OC=NC12
Rotational constants A, B, C (GHz): 4.00032, 1.28695, 1.25086
Dipole moment mu (Debye): 2.674
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 994.8062
Zero-point vibrational energy (Hartree): 0.102579
Internal energy at 0 K (Hartree): -432.859081
Internal energy at 298.15 K (Hartree): -432.851727
Enthalpy at 298.15 K (Hartree): -432.850783
Free energy at 298.15 K (Hartree): -432.890809
Heat capacity at 298.15 K (cal/mol K): 27.78
Atomization energy at 0 K (kcal/mol): -1448.098754246
Atomization energy at 298.15 K (kcal/mol): -1455.926929021
Atomization enthalpy at 298.15 K (kcal/mol): -1463.630857014
Atomization free energy at 298.15 K (kcal/mol): -1351.256545294