Molecule SMILES: C1C2N1CC1=C2OC=N1
Rotational constants A, B, C (GHz): 4.11295, 1.60341, 1.26177
Dipole moment mu (Debye): 1.4791
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 944.4502
Zero-point vibrational energy (Hartree): 0.116247
Internal energy at 0 K (Hartree): -416.796459
Internal energy at 298.15 K (Hartree): -416.79035
Enthalpy at 298.15 K (Hartree): -416.789406
Free energy at 298.15 K (Hartree): -416.826894
Heat capacity at 298.15 K (cal/mol K): 24.551
Atomization energy at 0 K (kcal/mol): -1557.4070569921
Atomization energy at 298.15 K (kcal/mol): -1566.905660725
Atomization enthalpy at 298.15 K (kcal/mol): -1575.202584723
Atomization free energy at 298.15 K (kcal/mol): -1453.376104936