Molecule SMILES: Cc1cc(no1)N(=O)=O
Rotational constants A, B, C (GHz): 4.7967, 1.07815, 0.88514
Dipole moment mu (Debye): 5.4861
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): -0.0959
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1217.6999
Zero-point vibrational energy (Hartree): 0.088049
Internal energy at 0 K (Hartree): -489.794779
Internal energy at 298.15 K (Hartree): -489.787032
Enthalpy at 298.15 K (Hartree): -489.786088
Free energy at 298.15 K (Hartree): -489.828146
Heat capacity at 298.15 K (cal/mol K): 26.908
Atomization energy at 0 K (kcal/mol): -1283.34375626
Atomization energy at 298.15 K (kcal/mol): -1290.036139745
Atomization enthalpy at 298.15 K (kcal/mol): -1297.1470717331
Atomization free energy at 298.15 K (kcal/mol): -1194.01157502