Molecule SMILES: CNc1c(oc(=O)o1)O
Rotational constants A, B, C (GHz): 2.43692, 1.45583, 0.94625
Dipole moment mu (Debye): 5.0466
Isotropic polarizability alpha (Bohr^3): 61.69
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1172.4381
Zero-point vibrational energy (Hartree): 0.099971
Internal energy at 0 K (Hartree): -510.990301
Internal energy at 298.15 K (Hartree): -510.981824
Enthalpy at 298.15 K (Hartree): -510.98088
Free energy at 298.15 K (Hartree): -511.023957
Heat capacity at 298.15 K (cal/mol K): 30.098
Atomization energy at 0 K (kcal/mol): -1417.9638895391
Atomization energy at 298.15 K (kcal/mol): -1425.086744198
Atomization enthalpy at 298.15 K (kcal/mol): -1432.790672191
Atomization free energy at 298.15 K (kcal/mol): -1322.179660761