Molecule SMILES: c1c(=O)oc(c(n1)O)N
Rotational constants A, B, C (GHz): 3.15182, 1.48714, 1.01084
Dipole moment mu (Debye): 4.5205
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.132
Electronic spatial extent r2 (Bohr^2): 1063.9246
Zero-point vibrational energy (Hartree): 0.088767
Internal energy at 0 K (Hartree): -489.933377
Internal energy at 298.15 K (Hartree): -489.925559
Enthalpy at 298.15 K (Hartree): -489.924614
Free energy at 298.15 K (Hartree): -489.965428
Heat capacity at 298.15 K (cal/mol K): 29.711
Atomization energy at 0 K (kcal/mol): -1370.315248642
Atomization energy at 298.15 K (kcal/mol): -1376.963078988
Atomization enthalpy at 298.15 K (kcal/mol): -1384.073383467
Atomization free energy at 298.15 K (kcal/mol): -1280.157265558