Molecule SMILES: c1c(cc(=O)oc1O)N
Rotational constants A, B, C (GHz): 2.0541, 1.80568, 0.96131
Dipole moment mu (Debye): 4.7599
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1125.5812
Zero-point vibrational energy (Hartree): 0.101354
Internal energy at 0 K (Hartree): -473.901203
Internal energy at 298.15 K (Hartree): -473.89341
Enthalpy at 298.15 K (Hartree): -473.892466
Free energy at 298.15 K (Hartree): -473.933232
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1498.7299454201
Atomization energy at 298.15 K (kcal/mol): -1506.282643744
Atomization enthalpy at 298.15 K (kcal/mol): -1513.9865717371
Atomization free energy at 298.15 K (kcal/mol): -1402.180783171