Molecule SMILES: c1cc(=O)oc(c1N)O
Rotational constants A, B, C (GHz): 3.10973, 1.43781, 0.98557
Dipole moment mu (Debye): 3.9008
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1517
Electronic spatial extent r2 (Bohr^2): 1104.641
Zero-point vibrational energy (Hartree): 0.101131
Internal energy at 0 K (Hartree): -473.882231
Internal energy at 298.15 K (Hartree): -473.874262
Enthalpy at 298.15 K (Hartree): -473.873317
Free energy at 298.15 K (Hartree): -473.914619
Heat capacity at 298.15 K (cal/mol K): 29.98
Atomization energy at 0 K (kcal/mol): -1486.824844672
Atomization energy at 298.15 K (kcal/mol): -1494.267101412
Atomization enthalpy at 298.15 K (kcal/mol): -1501.970401896
Atomization free energy at 298.15 K (kcal/mol): -1390.500958154