Molecule SMILES: C(c1c(oc(=O)o1)N)O
Rotational constants A, B, C (GHz): 3.2772, 1.23899, 0.92242
Dipole moment mu (Debye): 4.6828
Isotropic polarizability alpha (Bohr^3): 60.97
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1175.5485
Zero-point vibrational energy (Hartree): 0.100994
Internal energy at 0 K (Hartree): -510.998714
Internal energy at 298.15 K (Hartree): -510.990526
Enthalpy at 298.15 K (Hartree): -510.989582
Free energy at 298.15 K (Hartree): -511.031774
Heat capacity at 298.15 K (cal/mol K): 29.824
Atomization energy at 0 K (kcal/mol): -1423.2431227561
Atomization energy at 298.15 K (kcal/mol): -1430.547327516
Atomization enthalpy at 298.15 K (kcal/mol): -1438.251255509
Atomization free energy at 298.15 K (kcal/mol): -1327.084898614