Molecule SMILES: N=C1NCC2=C1OC=N2
Rotational constants A, B, C (GHz): 3.32898, 1.71172, 1.13993
Dipole moment mu (Debye): 2.5925
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 983.8933
Zero-point vibrational energy (Hartree): 0.104778
Internal energy at 0 K (Hartree): -432.895574
Internal energy at 298.15 K (Hartree): -432.888998
Enthalpy at 298.15 K (Hartree): -432.888053
Free energy at 298.15 K (Hartree): -432.926525
Heat capacity at 298.15 K (cal/mol K): 25.422
Atomization energy at 0 K (kcal/mol): -1470.998440183
Atomization energy at 298.15 K (kcal/mol): -1479.31481696
Atomization enthalpy at 298.15 K (kcal/mol): -1487.018117444
Atomization free energy at 298.15 K (kcal/mol): -1373.668656738