Molecule SMILES: c1c(=O)c(c(on1)O)N
Rotational constants A, B, C (GHz): 2.38025, 1.91822, 1.06347
Dipole moment mu (Debye): 3.4722
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.1511
Electronic spatial extent r2 (Bohr^2): 1016.3155
Zero-point vibrational energy (Hartree): 0.089122
Internal energy at 0 K (Hartree): -489.87814
Internal energy at 298.15 K (Hartree): -489.870424
Enthalpy at 298.15 K (Hartree): -489.86948
Free energy at 298.15 K (Hartree): -489.910125
Heat capacity at 298.15 K (cal/mol K): 29.129
Atomization energy at 0 K (kcal/mol): -1335.653534009
Atomization energy at 298.15 K (kcal/mol): -1342.365370273
Atomization enthalpy at 298.15 K (kcal/mol): -1349.476302261
Atomization free energy at 298.15 K (kcal/mol): -1245.454135331