Molecule SMILES: Cc1c(=O)onc(n1)O
Rotational constants A, B, C (GHz): 3.09313, 1.49683, 1.01494
Dipole moment mu (Debye): 2.2769
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0996
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 1073.9102
Zero-point vibrational energy (Hartree): 0.088175
Internal energy at 0 K (Hartree): -489.892754
Internal energy at 298.15 K (Hartree): -489.885062
Enthalpy at 298.15 K (Hartree): -489.884117
Free energy at 298.15 K (Hartree): -489.925221
Heat capacity at 298.15 K (cal/mol K): 28.144
Atomization energy at 0 K (kcal/mol): -1344.8239505351
Atomization energy at 298.15 K (kcal/mol): -1351.550847015
Atomization enthalpy at 298.15 K (kcal/mol): -1358.661151494
Atomization free energy at 298.15 K (kcal/mol): -1254.927011195