Molecule SMILES: N=C1NC=NCC11CO1
Rotational constants A, B, C (GHz): 2.55136, 1.87853, 1.23182
Dipole moment mu (Debye): 2.756
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 990.3569
Zero-point vibrational energy (Hartree): 0.126388
Internal energy at 0 K (Hartree): -434.061865
Internal energy at 298.15 K (Hartree): -434.054404
Enthalpy at 298.15 K (Hartree): -434.05346
Free energy at 298.15 K (Hartree): -434.093912
Heat capacity at 298.15 K (cal/mol K): 28.671
Atomization energy at 0 K (kcal/mol): -1575.004919388
Atomization energy at 298.15 K (kcal/mol): -1584.543056188
Atomization enthalpy at 298.15 K (kcal/mol): -1593.432976191
Atomization free energy at 298.15 K (kcal/mol): -1464.991924035