Molecule SMILES: Cc1ccc(o1)N(=O)=O
Rotational constants A, B, C (GHz): 4.15456, 1.16609, 0.91571
Dipole moment mu (Debye): 5.4861
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0824
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1197.9526
Zero-point vibrational energy (Hartree): 0.100232
Internal energy at 0 K (Hartree): -473.777516
Internal energy at 298.15 K (Hartree): -473.769756
Enthalpy at 298.15 K (Hartree): -473.768811
Free energy at 298.15 K (Hartree): -473.810443
Heat capacity at 298.15 K (cal/mol K): 27.696
Atomization energy at 0 K (kcal/mol): -1421.1152397371
Atomization energy at 298.15 K (kcal/mol): -1428.688645858
Atomization enthalpy at 298.15 K (kcal/mol): -1436.3919463421
Atomization free energy at 298.15 K (kcal/mol): -1325.1295805701