Molecule SMILES: CC(=O)c1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 2.8418, 1.57626, 1.02025
Dipole moment mu (Debye): 3.1201
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1080.167
Zero-point vibrational energy (Hartree): 0.102027
Internal energy at 0 K (Hartree): -470.039374
Internal energy at 298.15 K (Hartree): -470.031561
Enthalpy at 298.15 K (Hartree): -470.030617
Free energy at 298.15 K (Hartree): -470.072277
Heat capacity at 298.15 K (cal/mol K): 28.134
Atomization energy at 0 K (kcal/mol): -1424.55838162
Atomization energy at 298.15 K (kcal/mol): -1432.097902255
Atomization enthalpy at 298.15 K (kcal/mol): -1439.801830248
Atomization free energy at 298.15 K (kcal/mol): -1328.1974720711