Molecule SMILES: CC(O)CC=O
Rotational constants A, B, C (GHz): 7.6927, 1.90998, 1.63513
Dipole moment mu (Debye): 3.3205
Isotropic polarizability alpha (Bohr^3): 50.52
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 730.3237
Zero-point vibrational energy (Hartree): 0.11705
Internal energy at 0 K (Hartree): -307.577822
Internal energy at 298.15 K (Hartree): -307.570462
Enthalpy at 298.15 K (Hartree): -307.569518
Free energy at 298.15 K (Hartree): -307.609331
Heat capacity at 298.15 K (cal/mol K): 25.112
Atomization energy at 0 K (kcal/mol): -1292.2870145281
Atomization energy at 298.15 K (kcal/mol): -1300.11079674
Atomization enthalpy at 298.15 K (kcal/mol): -1307.81660726
Atomization free energy at 298.15 K (kcal/mol): -1203.300590747