Molecule SMILES: c1c(con1)CC=O
Rotational constants A, B, C (GHz): 6.24007, 1.1543, 1.04626
Dipole moment mu (Debye): 2.6525
Isotropic polarizability alpha (Bohr^3): 60.15
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1050.7216
Zero-point vibrational energy (Hartree): 0.095125
Internal energy at 0 K (Hartree): -398.597433
Internal energy at 298.15 K (Hartree): -398.590387
Enthalpy at 298.15 K (Hartree): -398.589443
Free energy at 298.15 K (Hartree): -398.63038
Heat capacity at 298.15 K (cal/mol K): 24.167
Atomization energy at 0 K (kcal/mol): -1348.6354402011
Atomization energy at 298.15 K (kcal/mol): -1355.7683350041
Atomization enthalpy at 298.15 K (kcal/mol): -1362.879894501
Atomization free energy at 298.15 K (kcal/mol): -1262.045473291