Molecule SMILES: COCC(C=O)C(C)C
Rotational constants A, B, C (GHz): 2.1216, 1.04583, 0.73793
Dipole moment mu (Debye): 3.6518
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1607.017
Zero-point vibrational energy (Hartree): 0.201947
Internal energy at 0 K (Hartree): -425.429733
Internal energy at 298.15 K (Hartree): -425.418352
Enthalpy at 298.15 K (Hartree): -425.417408
Free energy at 298.15 K (Hartree): -425.467061
Heat capacity at 298.15 K (cal/mol K): 39.742
Atomization energy at 0 K (kcal/mol): -2114.2968216411
Atomization energy at 298.15 K (kcal/mol): -2127.5962473871
Atomization enthalpy at 298.15 K (kcal/mol): -2140.6371394251
Atomization free energy at 298.15 K (kcal/mol): -1961.4676322