Molecule SMILES: N=C1OC2C(NC12)C#N
Rotational constants A, B, C (GHz): 5.74083, 1.04421, 0.96138
Dipole moment mu (Debye): 1.075
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1155.8425
Zero-point vibrational energy (Hartree): 0.102118
Internal energy at 0 K (Hartree): -432.832752
Internal energy at 298.15 K (Hartree): -432.825431
Enthalpy at 298.15 K (Hartree): -432.824487
Free energy at 298.15 K (Hartree): -432.864952
Heat capacity at 298.15 K (cal/mol K): 27.165
Atomization energy at 0 K (kcal/mol): -1431.577069785
Atomization energy at 298.15 K (kcal/mol): -1439.425952357
Atomization enthalpy at 298.15 K (kcal/mol): -1447.12988035
Atomization free energy at 298.15 K (kcal/mol): -1335.031045081