Molecule SMILES: Cn1c(=O)[nH]nc1O
Rotational constants A, B, C (GHz): 3.49844, 2.21693, 1.36875
Dipole moment mu (Debye): 2.9752
Isotropic polarizability alpha (Bohr^3): 55.34
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 824.9292
Zero-point vibrational energy (Hartree): 0.096555
Internal energy at 0 K (Hartree): -431.965155
Internal energy at 298.15 K (Hartree): -431.957552
Enthalpy at 298.15 K (Hartree): -431.956608
Free energy at 298.15 K (Hartree): -431.997223
Heat capacity at 298.15 K (cal/mol K): 26.611
Atomization energy at 0 K (kcal/mol): -1281.833342097
Atomization energy at 298.15 K (kcal/mol): -1288.615459369
Atomization enthalpy at 298.15 K (kcal/mol): -1295.727018866
Atomization free energy at 298.15 K (kcal/mol): -1194.075580938