Molecule SMILES: C1C2OC3=CN=NN3C12
Rotational constants A, B, C (GHz): 4.21456, 1.69674, 1.32551
Dipole moment mu (Debye): 5.1015
Isotropic polarizability alpha (Bohr^3): 66.22
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 896.9815
Zero-point vibrational energy (Hartree): 0.103919
Internal energy at 0 K (Hartree): -432.827455
Internal energy at 298.15 K (Hartree): -432.821494
Enthalpy at 298.15 K (Hartree): -432.82055
Free energy at 298.15 K (Hartree): -432.85779
Heat capacity at 298.15 K (cal/mol K): 23.86
Atomization energy at 0 K (kcal/mol): -1428.253154612
Atomization energy at 298.15 K (kcal/mol): -1436.955449424
Atomization enthalpy at 298.15 K (kcal/mol): -1444.659377417
Atomization free energy at 298.15 K (kcal/mol): -1330.5368256231