Molecule SMILES: c1ccc(=O)nc(c1)O
Rotational constants A, B, C (GHz): 2.39939, 1.75988, 1.06465
Dipole moment mu (Debye): 4.1509
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0824
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1056.0799
Zero-point vibrational energy (Hartree): 0.102834
Internal energy at 0 K (Hartree): -436.741101
Internal energy at 298.15 K (Hartree): -436.733973
Enthalpy at 298.15 K (Hartree): -436.733029
Free energy at 298.15 K (Hartree): -436.772969
Heat capacity at 298.15 K (cal/mol K): 27.16
Atomization energy at 0 K (kcal/mol): -1534.940352265
Atomization energy at 298.15 K (kcal/mol): -1542.910971583
Atomization enthalpy at 298.15 K (kcal/mol): -1550.614899576
Atomization free energy at 298.15 K (kcal/mol): -1438.546184739