Molecule SMILES: c1c(ocn1)N=CN
Rotational constants A, B, C (GHz): 8.31172, 1.1951, 1.04522
Dipole moment mu (Debye): 4.8992
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1046.9521
Zero-point vibrational energy (Hartree): 0.097228
Internal energy at 0 K (Hartree): -394.819238
Internal energy at 298.15 K (Hartree): -394.812243
Enthalpy at 298.15 K (Hartree): -394.811298
Free energy at 298.15 K (Hartree): -394.850668
Heat capacity at 298.15 K (cal/mol K): 25.282
Atomization energy at 0 K (kcal/mol): -1326.944964107
Atomization energy at 298.15 K (kcal/mol): -1334.10923436
Atomization enthalpy at 298.15 K (kcal/mol): -1341.220166348
Atomization free energy at 298.15 K (kcal/mol): -1239.042875878