Molecule SMILES: OC1=NC=NC(=O)C=N1
Rotational constants A, B, C (GHz): 3.18159, 1.5423, 1.20491
Dipole moment mu (Debye): 2.9839
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 962.5631
Zero-point vibrational energy (Hartree): 0.079118
Internal energy at 0 K (Hartree): -468.840314
Internal energy at 298.15 K (Hartree): -468.833461
Enthalpy at 298.15 K (Hartree): -468.832517
Free energy at 298.15 K (Hartree): -468.871872
Heat capacity at 298.15 K (cal/mol K): 25.258
Atomization energy at 0 K (kcal/mol): -1299.989059994
Atomization energy at 298.15 K (kcal/mol): -1306.353883781
Atomization enthalpy at 298.15 K (kcal/mol): -1312.871819764
Atomization free energy at 298.15 K (kcal/mol): -1216.155112612