Molecule SMILES: CC(=O)c1c(cn[nH]1)O
Rotational constants A, B, C (GHz): 2.74385, 1.56786, 1.00399
Dipole moment mu (Debye): 3.2278
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1108.1511
Zero-point vibrational energy (Hartree): 0.113303
Internal energy at 0 K (Hartree): -453.992099
Internal energy at 298.15 K (Hartree): -453.983993
Enthalpy at 298.15 K (Hartree): -453.983049
Free energy at 298.15 K (Hartree): -454.025119
Heat capacity at 298.15 K (cal/mol K): 29.579
Atomization energy at 0 K (kcal/mol): -1543.4970649891
Atomization energy at 298.15 K (kcal/mol): -1551.7419057401
Atomization enthalpy at 298.15 K (kcal/mol): -1560.038829738
Atomization free energy at 298.15 K (kcal/mol): -1440.8322000261