Molecule SMILES: c1c(oc(n1)CN)CO
Rotational constants A, B, C (GHz): 3.2603, 1.01657, 0.83814
Dipole moment mu (Debye): 2.366
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1374.6039
Zero-point vibrational energy (Hartree): 0.136859
Internal energy at 0 K (Hartree): -455.160851
Internal energy at 298.15 K (Hartree): -455.151795
Enthalpy at 298.15 K (Hartree): -455.150851
Free energy at 298.15 K (Hartree): -455.195808
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1649.047843843
Atomization energy at 298.15 K (kcal/mol): -1658.473656532
Atomization enthalpy at 298.15 K (kcal/mol): -1667.95657254
Atomization free energy at 298.15 K (kcal/mol): -1534.227502041