Molecule SMILES: N=C1CC2=C(NC=N2)O1
Rotational constants A, B, C (GHz): 4.95925, 1.34946, 1.06781
Dipole moment mu (Debye): 3.7277
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1037.2067
Zero-point vibrational energy (Hartree): 0.104015
Internal energy at 0 K (Hartree): -432.898393
Internal energy at 298.15 K (Hartree): -432.891741
Enthalpy at 298.15 K (Hartree): -432.890797
Free energy at 298.15 K (Hartree): -432.929487
Heat capacity at 298.15 K (cal/mol K): 25.938
Atomization energy at 0 K (kcal/mol): -1472.767388054
Atomization energy at 298.15 K (kcal/mol): -1481.0360741471
Atomization enthalpy at 298.15 K (kcal/mol): -1488.74000214
Atomization free energy at 298.15 K (kcal/mol): -1375.527338396