Molecule SMILES: CN1C=NC=C1OC=N
Rotational constants A, B, C (GHz): 2.95697, 1.44924, 1.14737
Dipole moment mu (Debye): 4.5628
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1072.5989
Zero-point vibrational energy (Hartree): 0.125595
Internal energy at 0 K (Hartree): -434.091784
Internal energy at 298.15 K (Hartree): -434.083513
Enthalpy at 298.15 K (Hartree): -434.082569
Free energy at 298.15 K (Hartree): -434.125176
Heat capacity at 298.15 K (cal/mol K): 29.506
Atomization energy at 0 K (kcal/mol): -1593.779361159
Atomization energy at 298.15 K (kcal/mol): -1602.809215669
Atomization enthalpy at 298.15 K (kcal/mol): -1611.699135672
Atomization free energy at 298.15 K (kcal/mol): -1484.610365411