Molecule SMILES: CC(O)C(C)=O
Rotational constants A, B, C (GHz): 4.86781, 3.19439, 2.14328
Dipole moment mu (Debye): 2.9304
Isotropic polarizability alpha (Bohr^3): 49.94
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 606.3478
Zero-point vibrational energy (Hartree): 0.117268
Internal energy at 0 K (Hartree): -307.594137
Internal energy at 298.15 K (Hartree): -307.586914
Enthalpy at 298.15 K (Hartree): -307.58597
Free energy at 298.15 K (Hartree): -307.625022
Heat capacity at 298.15 K (cal/mol K): 25.252
Atomization energy at 0 K (kcal/mol): -1302.524823863
Atomization energy at 298.15 K (kcal/mol): -1310.434574808
Atomization enthalpy at 298.15 K (kcal/mol): -1318.140385328
Atomization free energy at 298.15 K (kcal/mol): -1213.146834466