Molecule SMILES: Cc1nc(oc(=O)n1)O
Rotational constants A, B, C (GHz): 2.09173, 1.94116, 1.01308
Dipole moment mu (Debye): 2.9463
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1079.8973
Zero-point vibrational energy (Hartree): 0.08876
Internal energy at 0 K (Hartree): -489.967253
Internal energy at 298.15 K (Hartree): -489.959489
Enthalpy at 298.15 K (Hartree): -489.958545
Free energy at 298.15 K (Hartree): -490.000084
Heat capacity at 298.15 K (cal/mol K): 27.82
Atomization energy at 0 K (kcal/mol): -1391.5727435261
Atomization energy at 298.15 K (kcal/mol): -1398.2544593581
Atomization enthalpy at 298.15 K (kcal/mol): -1405.3653913461
Atomization free energy at 298.15 K (kcal/mol): -1301.904217462