Molecule SMILES: NC1=CC=CC(=N)O1
Rotational constants A, B, C (GHz): 3.6306, 2.07212, 1.32044
Dipole moment mu (Debye): 4.6664
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 871.2372
Zero-point vibrational energy (Hartree): 0.108979
Internal energy at 0 K (Hartree): -378.762269
Internal energy at 298.15 K (Hartree): -378.75545
Enthalpy at 298.15 K (Hartree): -378.754506
Free energy at 298.15 K (Hartree): -378.793013
Heat capacity at 298.15 K (cal/mol K): 26.665
Atomization energy at 0 K (kcal/mol): -1439.80057523
Atomization energy at 298.15 K (kcal/mol): -1447.96446732
Atomization enthalpy at 298.15 K (kcal/mol): -1455.669022822
Atomization free energy at 298.15 K (kcal/mol): -1345.09064186