Molecule SMILES: C1C2NC1C1=C2OC=N1
Rotational constants A, B, C (GHz): 4.19474, 1.61696, 1.41452
Dipole moment mu (Debye): 1.2833
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 896.8374
Zero-point vibrational energy (Hartree): 0.117025
Internal energy at 0 K (Hartree): -416.755604
Internal energy at 298.15 K (Hartree): -416.749737
Enthalpy at 298.15 K (Hartree): -416.748792
Free energy at 298.15 K (Hartree): -416.785908
Heat capacity at 298.15 K (cal/mol K): 23.865
Atomization energy at 0 K (kcal/mol): -1531.770176797
Atomization energy at 298.15 K (kcal/mol): -1541.420637708
Atomization enthalpy at 298.15 K (kcal/mol): -1549.716934197
Atomization free energy at 298.15 K (kcal/mol): -1427.657021062