Molecule SMILES: c1cc(ncc1C=O)O
Rotational constants A, B, C (GHz): 5.14561, 1.03295, 0.86026
Dipole moment mu (Debye): 2.9093
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1235.0542
Zero-point vibrational energy (Hartree): 0.102825
Internal energy at 0 K (Hartree): -436.771383
Internal energy at 298.15 K (Hartree): -436.764237
Enthalpy at 298.15 K (Hartree): -436.763292
Free energy at 298.15 K (Hartree): -436.803195
Heat capacity at 298.15 K (cal/mol K): 26.879
Atomization energy at 0 K (kcal/mol): -1553.9425798031
Atomization energy at 298.15 K (kcal/mol): -1561.901903959
Atomization enthalpy at 298.15 K (kcal/mol): -1569.605204443
Atomization free energy at 298.15 K (kcal/mol): -1457.513271773