Molecule SMILES: Cc1c(=NC)cnon1
Rotational constants A, B, C (GHz): 2.53323, 1.55268, 0.97415
Dipole moment mu (Debye): 3.1333
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1170.4971
Zero-point vibrational energy (Hartree): 0.122247
Internal energy at 0 K (Hartree): -434.000253
Internal energy at 298.15 K (Hartree): -433.991508
Enthalpy at 298.15 K (Hartree): -433.990564
Free energy at 298.15 K (Hartree): -434.035418
Heat capacity at 298.15 K (cal/mol K): 31.011
Atomization energy at 0 K (kcal/mol): -1536.34283488
Atomization energy at 298.15 K (kcal/mol): -1545.075250124
Atomization enthalpy at 298.15 K (kcal/mol): -1553.965170127
Atomization free energy at 298.15 K (kcal/mol): -1428.286412589