Molecule SMILES: O=C1NC=NCC11CN1
Rotational constants A, B, C (GHz): 2.6402, 1.82172, 1.2084
Dipole moment mu (Debye): 2.1255
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 994.3072
Zero-point vibrational energy (Hartree): 0.127443
Internal energy at 0 K (Hartree): -434.09055
Internal energy at 298.15 K (Hartree): -434.083211
Enthalpy at 298.15 K (Hartree): -434.082267
Free energy at 298.15 K (Hartree): -434.122475
Heat capacity at 298.15 K (cal/mol K): 28.129
Atomization energy at 0 K (kcal/mol): -1593.005015053
Atomization energy at 298.15 K (kcal/mol): -1602.619707951
Atomization enthalpy at 298.15 K (kcal/mol): -1611.509627954
Atomization free energy at 298.15 K (kcal/mol): -1482.915463602