Molecule SMILES: OC1=NC=CN=CC1=N
Rotational constants A, B, C (GHz): 2.64869, 1.78234, 1.13021
Dipole moment mu (Debye): 1.0363
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1576
Electronic spatial extent r2 (Bohr^2): 1011.3815
Zero-point vibrational energy (Hartree): 0.102971
Internal energy at 0 K (Hartree): -432.879023
Internal energy at 298.15 K (Hartree): -432.871843
Enthalpy at 298.15 K (Hartree): -432.870899
Free energy at 298.15 K (Hartree): -432.911131
Heat capacity at 298.15 K (cal/mol K): 27.126
Atomization energy at 0 K (kcal/mol): -1460.612538724
Atomization energy at 298.15 K (kcal/mol): -1468.549900065
Atomization enthalpy at 298.15 K (kcal/mol): -1476.253828058
Atomization free energy at 298.15 K (kcal/mol): -1364.008783192