Molecule SMILES: NC1=NNC(=C1)C1CO1
Rotational constants A, B, C (GHz): 5.81712, 0.94827, 0.86247
Dipole moment mu (Debye): 1.9046
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1306.5729
Zero-point vibrational energy (Hartree): 0.126448
Internal energy at 0 K (Hartree): -434.061237
Internal energy at 298.15 K (Hartree): -434.053296
Enthalpy at 298.15 K (Hartree): -434.052352
Free energy at 298.15 K (Hartree): -434.093971
Heat capacity at 298.15 K (cal/mol K): 29.824
Atomization energy at 0 K (kcal/mol): -1574.610843736
Atomization energy at 298.15 K (kcal/mol): -1583.847776216
Atomization enthalpy at 298.15 K (kcal/mol): -1592.737696219
Atomization free energy at 298.15 K (kcal/mol): -1465.028947066