Molecule SMILES: c1cc(=O)oc(c1O)N
Rotational constants A, B, C (GHz): 3.12822, 1.43401, 0.98661
Dipole moment mu (Debye): 4.9408
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 1101.0104
Zero-point vibrational energy (Hartree): 0.100728
Internal energy at 0 K (Hartree): -473.882808
Internal energy at 298.15 K (Hartree): -473.874836
Enthalpy at 298.15 K (Hartree): -473.873892
Free energy at 298.15 K (Hartree): -473.915034
Heat capacity at 298.15 K (cal/mol K): 30.431
Atomization energy at 0 K (kcal/mol): -1487.1869173651
Atomization energy at 298.15 K (kcal/mol): -1494.6272915781
Atomization enthalpy at 298.15 K (kcal/mol): -1502.331219571
Atomization free energy at 298.15 K (kcal/mol): -1390.761374389