Molecule SMILES: N=C1OC2C3C4C2C1N34
Rotational constants A, B, C (GHz): 3.9604, 1.80639, 1.59007
Dipole moment mu (Debye): 3.746
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 835.453
Zero-point vibrational energy (Hartree): 0.115946
Internal energy at 0 K (Hartree): -416.751965
Internal energy at 298.15 K (Hartree): -416.746283
Enthalpy at 298.15 K (Hartree): -416.745339
Free energy at 298.15 K (Hartree): -416.78189
Heat capacity at 298.15 K (cal/mol K): 23.879
Atomization energy at 0 K (kcal/mol): -1529.486671546
Atomization energy at 298.15 K (kcal/mol): -1539.253221622
Atomization enthalpy at 298.15 K (kcal/mol): -1547.55014562
Atomization free energy at 298.15 K (kcal/mol): -1425.1356899