Molecule SMILES: c1cnccc1N(=O)=O
Rotational constants A, B, C (GHz): 4.14826, 1.28042, 0.97842
Dipole moment mu (Debye): 1.8921
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.1042
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1091.1887
Zero-point vibrational energy (Hartree): 0.091284
Internal energy at 0 K (Hartree): -452.721537
Internal energy at 298.15 K (Hartree): -452.714871
Enthalpy at 298.15 K (Hartree): -452.713927
Free energy at 298.15 K (Hartree): -452.753359
Heat capacity at 298.15 K (cal/mol K): 24.627
Atomization energy at 0 K (kcal/mol): -1374.0595948451
Atomization energy at 298.15 K (kcal/mol): -1381.430943068
Atomization enthalpy at 298.15 K (kcal/mol): -1388.541875056
Atomization free energy at 298.15 K (kcal/mol): -1284.013935872