Molecule SMILES: Cc1c(nc(o1)N)CO
Rotational constants A, B, C (GHz): 3.15865, 1.19042, 0.88955
Dipole moment mu (Debye): 2.7767
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1272.473
Zero-point vibrational energy (Hartree): 0.136259
Internal energy at 0 K (Hartree): -455.184539
Internal energy at 298.15 K (Hartree): -455.175486
Enthalpy at 298.15 K (Hartree): -455.174542
Free energy at 298.15 K (Hartree): -455.218321
Heat capacity at 298.15 K (cal/mol K): 33.195
Atomization energy at 0 K (kcal/mol): -1663.912277035
Atomization energy at 298.15 K (kcal/mol): -1673.339972251
Atomization enthalpy at 298.15 K (kcal/mol): -1682.822888259
Atomization free energy at 298.15 K (kcal/mol): -1548.3546121581