Molecule SMILES: CC(CO)C(C)=O
Rotational constants A, B, C (GHz): 4.40787, 1.6484, 1.41801
Dipole moment mu (Debye): 1.3506
Isotropic polarizability alpha (Bohr^3): 60.59
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 904.0776
Zero-point vibrational energy (Hartree): 0.145414
Internal energy at 0 K (Hartree): -346.874234
Internal energy at 298.15 K (Hartree): -346.865253
Enthalpy at 298.15 K (Hartree): -346.864308
Free energy at 298.15 K (Hartree): -346.90804
Heat capacity at 298.15 K (cal/mol K): 30.722
Atomization energy at 0 K (kcal/mol): -1574.097541374
Atomization energy at 298.15 K (kcal/mol): -1583.570417238
Atomization enthalpy at 298.15 K (kcal/mol): -1593.053960755
Atomization free energy at 298.15 K (kcal/mol): -1464.0544255891