Molecule SMILES: CC=O
Rotational constants A, B, C (GHz): 57.22434, 10.11122, 9.07368
Dipole moment mu (Debye): 2.5682
Isotropic polarizability alpha (Bohr^3): 25.11
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 166.9728
Zero-point vibrational energy (Hartree): 0.055355
Internal energy at 0 K (Hartree): -153.787612
Internal energy at 298.15 K (Hartree): -153.783728
Enthalpy at 298.15 K (Hartree): -153.782784
Free energy at 298.15 K (Hartree): -153.812518
Heat capacity at 298.15 K (cal/mol K): 11.219
Atomization energy at 0 K (kcal/mol): -645.328373073
Atomization energy at 298.15 K (kcal/mol): -649.112252343
Atomization enthalpy at 298.15 K (kcal/mol): -652.668973355
Atomization free energy at 298.15 K (kcal/mol): -606.577809796