Molecule SMILES: N=C1OC=NC=CC1=N
Rotational constants A, B, C (GHz): 2.69892, 1.77911, 1.07227
Dipole moment mu (Debye): 2.3352
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0776
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1032.3737
Zero-point vibrational energy (Hartree): 0.103047
Internal energy at 0 K (Hartree): -432.875739
Internal energy at 298.15 K (Hartree): -432.868391
Enthalpy at 298.15 K (Hartree): -432.867447
Free energy at 298.15 K (Hartree): -432.908897
Heat capacity at 298.15 K (cal/mol K): 26.908
Atomization energy at 0 K (kcal/mol): -1458.551799168
Atomization energy at 298.15 K (kcal/mol): -1466.383738997
Atomization enthalpy at 298.15 K (kcal/mol): -1474.08766699
Atomization free energy at 298.15 K (kcal/mol): -1362.606928086