Molecule SMILES: C1C2N=COC3CNC123
Rotational constants A, B, C (GHz): 2.67304, 2.02945, 1.37712
Dipole moment mu (Debye): 1.3239
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 932.7504
Zero-point vibrational energy (Hartree): 0.138942
Internal energy at 0 K (Hartree): -417.971241
Internal energy at 298.15 K (Hartree): -417.964425
Enthalpy at 298.15 K (Hartree): -417.963481
Free energy at 298.15 K (Hartree): -418.002348
Heat capacity at 298.15 K (cal/mol K): 27.435
Atomization energy at 0 K (kcal/mol): -1666.7417151161
Atomization energy at 298.15 K (kcal/mol): -1677.573775474
Atomization enthalpy at 298.15 K (kcal/mol): -1687.056691482
Atomization free energy at 298.15 K (kcal/mol): -1549.761487336