Molecule SMILES: C1C2OCC3N=CN1C23
Rotational constants A, B, C (GHz): 2.59999, 2.47302, 1.64868
Dipole moment mu (Debye): 1.9677
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 837.533
Zero-point vibrational energy (Hartree): 0.140421
Internal energy at 0 K (Hartree): -417.996731
Internal energy at 298.15 K (Hartree): -417.990646
Enthalpy at 298.15 K (Hartree): -417.989701
Free energy at 298.15 K (Hartree): -418.02705
Heat capacity at 298.15 K (cal/mol K): 25.006
Atomization energy at 0 K (kcal/mol): -1682.7369195261
Atomization energy at 298.15 K (kcal/mol): -1694.0276889631
Atomization enthalpy at 298.15 K (kcal/mol): -1703.509977462
Atomization free energy at 298.15 K (kcal/mol): -1565.262214654