Molecule SMILES: c1cc(c(=O)cnc1)O
Rotational constants A, B, C (GHz): 2.81052, 1.69414, 1.057
Dipole moment mu (Debye): 2.7801
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1491
Electronic spatial extent r2 (Bohr^2): 1041.2377
Zero-point vibrational energy (Hartree): 0.102977
Internal energy at 0 K (Hartree): -436.733346
Internal energy at 298.15 K (Hartree): -436.726467
Enthalpy at 298.15 K (Hartree): -436.725522
Free energy at 298.15 K (Hartree): -436.764834
Heat capacity at 298.15 K (cal/mol K): 26.32
Atomization energy at 0 K (kcal/mol): -1530.07401997
Atomization energy at 298.15 K (kcal/mol): -1538.2008890291
Atomization enthalpy at 298.15 K (kcal/mol): -1545.904189513
Atomization free energy at 298.15 K (kcal/mol): -1433.441399024