Molecule SMILES: CC1=NC=C(N)OC1=N
Rotational constants A, B, C (GHz): 3.18091, 1.4336, 0.99508
Dipole moment mu (Debye): 4.1825
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1558
Electronic spatial extent r2 (Bohr^2): 1147.501
Zero-point vibrational energy (Hartree): 0.124638
Internal energy at 0 K (Hartree): -434.102561
Internal energy at 298.15 K (Hartree): -434.094242
Enthalpy at 298.15 K (Hartree): -434.093298
Free energy at 298.15 K (Hartree): -434.135274
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -1600.542025652
Atomization energy at 298.15 K (kcal/mol): -1609.54175973
Atomization enthalpy at 298.15 K (kcal/mol): -1618.431679733
Atomization free energy at 298.15 K (kcal/mol): -1490.946951293