Molecule SMILES: O=C1NC=NC1C1CN1
Rotational constants A, B, C (GHz): 2.97824, 1.43802, 1.11472
Dipole moment mu (Debye): 3.5587
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1076.3179
Zero-point vibrational energy (Hartree): 0.12664
Internal energy at 0 K (Hartree): -434.081393
Internal energy at 298.15 K (Hartree): -434.073788
Enthalpy at 298.15 K (Hartree): -434.072844
Free energy at 298.15 K (Hartree): -434.114075
Heat capacity at 298.15 K (cal/mol K): 28.28
Atomization energy at 0 K (kcal/mol): -1587.25891514
Atomization energy at 298.15 K (kcal/mol): -1596.706690644
Atomization enthalpy at 298.15 K (kcal/mol): -1605.596610647
Atomization free energy at 298.15 K (kcal/mol): -1477.644388002