Molecule SMILES: CNC12CC1OC2=NC
Rotational constants A, B, C (GHz): 2.50723, 1.36174, 0.98233
Dipole moment mu (Debye): 1.2372
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1257.8385
Zero-point vibrational energy (Hartree): 0.158296
Internal energy at 0 K (Hartree): -419.159563
Internal energy at 298.15 K (Hartree): -419.150219
Enthalpy at 298.15 K (Hartree): -419.149275
Free energy at 298.15 K (Hartree): -419.19406
Heat capacity at 298.15 K (cal/mol K): 33.772
Atomization energy at 0 K (kcal/mol): -1784.5728451
Atomization energy at 298.15 K (kcal/mol): -1795.595668194
Atomization enthalpy at 298.15 K (kcal/mol): -1806.264576212
Atomization free energy at 298.15 K (kcal/mol): -1656.348911058