Molecule SMILES: Cc1c(oc(n1)N)CO
Rotational constants A, B, C (GHz): 2.34062, 1.36073, 0.90972
Dipole moment mu (Debye): 2.1364
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1267.355
Zero-point vibrational energy (Hartree): 0.135945
Internal energy at 0 K (Hartree): -455.184059
Internal energy at 298.15 K (Hartree): -455.174814
Enthalpy at 298.15 K (Hartree): -455.173869
Free energy at 298.15 K (Hartree): -455.218353
Heat capacity at 298.15 K (cal/mol K): 33.411
Atomization energy at 0 K (kcal/mol): -1663.6110727151
Atomization energy at 298.15 K (kcal/mol): -1672.9182862031
Atomization enthalpy at 298.15 K (kcal/mol): -1682.4005747021
Atomization free energy at 298.15 K (kcal/mol): -1548.374692446