Molecule SMILES: NC1=CC(=O)C(O)C1O
Rotational constants A, B, C (GHz): 2.50309, 1.59738, 1.06244
Dipole moment mu (Debye): 4.0471
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1085.5622
Zero-point vibrational energy (Hartree): 0.125109
Internal energy at 0 K (Hartree): -475.060761
Internal energy at 298.15 K (Hartree): -475.052449
Enthalpy at 298.15 K (Hartree): -475.051505
Free energy at 298.15 K (Hartree): -475.093816
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1598.5114065281
Atomization energy at 298.15 K (kcal/mol): -1607.515533169
Atomization enthalpy at 298.15 K (kcal/mol): -1616.405453172
Atomization free energy at 298.15 K (kcal/mol): -1489.235106741