Molecule SMILES: CN1C=CN=C1OC=N
Rotational constants A, B, C (GHz): 3.41918, 1.19921, 0.89284
Dipole moment mu (Debye): 2.3
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1250.3018
Zero-point vibrational energy (Hartree): 0.125204
Internal energy at 0 K (Hartree): -434.100341
Internal energy at 298.15 K (Hartree): -434.091691
Enthalpy at 298.15 K (Hartree): -434.090747
Free energy at 298.15 K (Hartree): -434.135146
Heat capacity at 298.15 K (cal/mol K): 29.907
Atomization energy at 0 K (kcal/mol): -1599.148955672
Atomization energy at 298.15 K (kcal/mol): -1607.9409842711
Atomization enthalpy at 298.15 K (kcal/mol): -1616.830904274
Atomization free energy at 298.15 K (kcal/mol): -1490.866630141