Molecule SMILES: c1c(c(=O)c(no1)O)N
Rotational constants A, B, C (GHz): 2.4808, 1.84366, 1.05879
Dipole moment mu (Debye): 2.8816
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1024.2578
Zero-point vibrational energy (Hartree): 0.089708
Internal energy at 0 K (Hartree): -489.876071
Internal energy at 298.15 K (Hartree): -489.868578
Enthalpy at 298.15 K (Hartree): -489.867634
Free energy at 298.15 K (Hartree): -489.907868
Heat capacity at 298.15 K (cal/mol K): 28.721
Atomization energy at 0 K (kcal/mol): -1334.355217888
Atomization energy at 298.15 K (kcal/mol): -1341.2069886591
Atomization enthalpy at 298.15 K (kcal/mol): -1348.317920647
Atomization free energy at 298.15 K (kcal/mol): -1244.037847518