Molecule SMILES: CC(=O)n1cc(nc1)O
Rotational constants A, B, C (GHz): 4.42983, 1.08102, 0.87371
Dipole moment mu (Debye): 2.8395
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1247.482
Zero-point vibrational energy (Hartree): 0.112872
Internal energy at 0 K (Hartree): -454.012023
Internal energy at 298.15 K (Hartree): -454.00389
Enthalpy at 298.15 K (Hartree): -454.002945
Free energy at 298.15 K (Hartree): -454.045017
Heat capacity at 298.15 K (cal/mol K): 29.854
Atomization energy at 0 K (kcal/mol): -1555.999554305
Atomization energy at 298.15 K (kcal/mol): -1564.2274523131
Atomization enthalpy at 298.15 K (kcal/mol): -1572.523748802
Atomization free energy at 298.15 K (kcal/mol): -1453.318374108