Molecule SMILES: c1nc(c(o1)CN)CO
Rotational constants A, B, C (GHz): 1.98403, 1.58469, 0.93541
Dipole moment mu (Debye): 3.6724
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1226.1736
Zero-point vibrational energy (Hartree): 0.137385
Internal energy at 0 K (Hartree): -455.160363
Internal energy at 298.15 K (Hartree): -455.15152
Enthalpy at 298.15 K (Hartree): -455.150575
Free energy at 298.15 K (Hartree): -455.194977
Heat capacity at 298.15 K (cal/mol K): 31.49
Atomization energy at 0 K (kcal/mol): -1648.7416194511
Atomization energy at 298.15 K (kcal/mol): -1658.301091557
Atomization enthalpy at 298.15 K (kcal/mol): -1667.783380056
Atomization free energy at 298.15 K (kcal/mol): -1533.706042062