Molecule SMILES: c1c(c(oc(=O)n1)N)O
Rotational constants A, B, C (GHz): 3.1901, 1.46025, 1.00476
Dipole moment mu (Debye): 6.8807
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1069.3618
Zero-point vibrational energy (Hartree): 0.088567
Internal energy at 0 K (Hartree): -489.938225
Internal energy at 298.15 K (Hartree): -489.930119
Enthalpy at 298.15 K (Hartree): -489.929175
Free energy at 298.15 K (Hartree): -489.970798
Heat capacity at 298.15 K (cal/mol K): 29.907
Atomization energy at 0 K (kcal/mol): -1373.357412274
Atomization energy at 298.15 K (kcal/mol): -1379.824520028
Atomization enthalpy at 298.15 K (kcal/mol): -1386.935452016
Atomization free energy at 298.15 K (kcal/mol): -1283.526988888