Molecule SMILES: Cn1cccc1N(=O)=O
Rotational constants A, B, C (GHz): 2.81157, 1.66665, 1.05323
Dipole moment mu (Debye): 4.7537
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0719
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 1062.1159
Zero-point vibrational energy (Hartree): 0.113642
Internal energy at 0 K (Hartree): -453.902298
Internal energy at 298.15 K (Hartree): -453.89464
Enthalpy at 298.15 K (Hartree): -453.893696
Free energy at 298.15 K (Hartree): -453.934848
Heat capacity at 298.15 K (cal/mol K): 28.138
Atomization energy at 0 K (kcal/mol): -1487.14612928
Atomization energy at 298.15 K (kcal/mol): -1495.672094063
Atomization enthalpy at 298.15 K (kcal/mol): -1503.969018061
Atomization free energy at 298.15 K (kcal/mol): -1384.186335087