Molecule SMILES: N=COC1=NC=NC=C1
Rotational constants A, B, C (GHz): 5.60415, 1.01107, 0.85654
Dipole moment mu (Debye): 0.7612
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1256.2166
Zero-point vibrational energy (Hartree): 0.103337
Internal energy at 0 K (Hartree): -432.921936
Internal energy at 298.15 K (Hartree): -432.91465
Enthalpy at 298.15 K (Hartree): -432.913706
Free energy at 298.15 K (Hartree): -432.954575
Heat capacity at 298.15 K (cal/mol K): 26.092
Atomization energy at 0 K (kcal/mol): -1487.540832441
Atomization energy at 298.15 K (kcal/mol): -1495.411677828
Atomization enthalpy at 298.15 K (kcal/mol): -1503.115605821
Atomization free energy at 298.15 K (kcal/mol): -1391.270284188