Molecule SMILES: c1c2c(no1)OC=NC2
Rotational constants A, B, C (GHz): 3.87336, 1.65551, 1.16808
Dipole moment mu (Debye): 2.7906
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 944.2015
Zero-point vibrational energy (Hartree): 0.092324
Internal energy at 0 K (Hartree): -452.741092
Internal energy at 298.15 K (Hartree): -452.73495
Enthalpy at 298.15 K (Hartree): -452.734006
Free energy at 298.15 K (Hartree): -452.771886
Heat capacity at 298.15 K (cal/mol K): 23.551
Atomization energy at 0 K (kcal/mol): -1386.33053334
Atomization energy at 298.15 K (kcal/mol): -1394.030696279
Atomization enthalpy at 298.15 K (kcal/mol): -1401.141628267
Atomization free energy at 298.15 K (kcal/mol): -1295.639795115