Molecule SMILES: c1c(c(oc1N)CO)O
Rotational constants A, B, C (GHz): 3.29949, 1.18512, 0.89459
Dipole moment mu (Debye): 2.899
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.1762
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1242.2721
Zero-point vibrational energy (Hartree): 0.124675
Internal energy at 0 K (Hartree): -475.038587
Internal energy at 298.15 K (Hartree): -475.02991
Enthalpy at 298.15 K (Hartree): -475.028965
Free energy at 298.15 K (Hartree): -475.07186
Heat capacity at 298.15 K (cal/mol K): 32.458
Atomization energy at 0 K (kcal/mol): -1584.5970219621
Atomization energy at 298.15 K (kcal/mol): -1593.372107818
Atomization enthalpy at 298.15 K (kcal/mol): -1602.2614003121
Atomization free energy at 298.15 K (kcal/mol): -1475.457519137