Molecule SMILES: c1c(c(c(o1)N)O)CO
Rotational constants A, B, C (GHz): 3.28155, 1.16485, 0.86834
Dipole moment mu (Debye): 0.8851
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1267.6961
Zero-point vibrational energy (Hartree): 0.124092
Internal energy at 0 K (Hartree): -475.031602
Internal energy at 298.15 K (Hartree): -475.022581
Enthalpy at 298.15 K (Hartree): -475.021637
Free energy at 298.15 K (Hartree): -475.065779
Heat capacity at 298.15 K (cal/mol K): 32.818
Atomization energy at 0 K (kcal/mol): -1580.2138715971
Atomization energy at 298.15 K (kcal/mol): -1588.7730943571
Atomization enthalpy at 298.15 K (kcal/mol): -1597.66301436
Atomization free energy at 298.15 K (kcal/mol): -1471.641636908