Molecule SMILES: CC1=CC=NC(=N)O1
Rotational constants A, B, C (GHz): 3.79073, 2.03982, 1.33716
Dipole moment mu (Debye): 4.4792
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 875.7062
Zero-point vibrational energy (Hartree): 0.108157
Internal energy at 0 K (Hartree): -378.75948
Internal energy at 298.15 K (Hartree): -378.752514
Enthalpy at 298.15 K (Hartree): -378.75157
Free energy at 298.15 K (Hartree): -378.791003
Heat capacity at 298.15 K (cal/mol K): 25.522
Atomization energy at 0 K (kcal/mol): -1438.050452629
Atomization energy at 298.15 K (kcal/mol): -1446.1221008961
Atomization enthalpy at 298.15 K (kcal/mol): -1453.826656398
Atomization free energy at 298.15 K (kcal/mol): -1343.82934877