Molecule SMILES: COc1c([nH]c(=O)o1)N
Rotational constants A, B, C (GHz): 2.41937, 1.46963, 0.95135
Dipole moment mu (Debye): 4.7886
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1180.1545
Zero-point vibrational energy (Hartree): 0.112345
Internal energy at 0 K (Hartree): -491.115026
Internal energy at 298.15 K (Hartree): -491.106141
Enthalpy at 298.15 K (Hartree): -491.105197
Free energy at 298.15 K (Hartree): -491.148928
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1483.959011069
Atomization energy at 298.15 K (kcal/mol): -1491.7143948
Atomization enthalpy at 298.15 K (kcal/mol): -1500.011318798
Atomization free energy at 298.15 K (kcal/mol): -1381.591585372