Molecule SMILES: COCC(O)CC(C)=O
Rotational constants A, B, C (GHz): 4.33171, 0.67894, 0.64507
Dipole moment mu (Debye): 3.7846
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1801.7984
Zero-point vibrational energy (Hartree): 0.178799
Internal energy at 0 K (Hartree): -461.372549
Internal energy at 298.15 K (Hartree): -461.361484
Enthalpy at 298.15 K (Hartree): -461.36054
Free energy at 298.15 K (Hartree): -461.410004
Heat capacity at 298.15 K (cal/mol K): 38.248
Atomization energy at 0 K (kcal/mol): -1942.0801141361
Atomization energy at 298.15 K (kcal/mol): -1953.8000997291
Atomization enthalpy at 298.15 K (kcal/mol): -1965.6549997571
Atomization free energy at 298.15 K (kcal/mol): -1802.445556438