Molecule SMILES: OC1=NC(=O)C=NC=N1
Rotational constants A, B, C (GHz): 2.66689, 1.7837, 1.19688
Dipole moment mu (Debye): 3.9964
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.1002
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 953.9216
Zero-point vibrational energy (Hartree): 0.078939
Internal energy at 0 K (Hartree): -468.837174
Internal energy at 298.15 K (Hartree): -468.830259
Enthalpy at 298.15 K (Hartree): -468.829315
Free energy at 298.15 K (Hartree): -468.868723
Heat capacity at 298.15 K (cal/mol K): 25.479
Atomization energy at 0 K (kcal/mol): -1298.0186817341
Atomization energy at 298.15 K (kcal/mol): -1304.344599963
Atomization enthalpy at 298.15 K (kcal/mol): -1310.862535946
Atomization free energy at 298.15 K (kcal/mol): -1214.179086771