Molecule SMILES: c1cc(=O)c(cnc1)O
Rotational constants A, B, C (GHz): 2.70853, 1.69735, 1.04345
Dipole moment mu (Debye): 2.6669
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0859
HOMO-LUMO gap (Hartree): 0.1501
Electronic spatial extent r2 (Bohr^2): 1053.2505
Zero-point vibrational energy (Hartree): 0.102488
Internal energy at 0 K (Hartree): -436.716036
Internal energy at 298.15 K (Hartree): -436.708841
Enthalpy at 298.15 K (Hartree): -436.707897
Free energy at 298.15 K (Hartree): -436.748031
Heat capacity at 298.15 K (cal/mol K): 27.258
Atomization energy at 0 K (kcal/mol): -1519.21183918
Atomization energy at 298.15 K (kcal/mol): -1527.140415395
Atomization enthalpy at 298.15 K (kcal/mol): -1534.844343388
Atomization free energy at 298.15 K (kcal/mol): -1422.897365297