Molecule SMILES: COCC(O)C(C)C
Rotational constants A, B, C (GHz): 3.04779, 1.13711, 1.02586
Dipole moment mu (Debye): 1.8445
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1297.2355
Zero-point vibrational energy (Hartree): 0.197351
Internal energy at 0 K (Hartree): -387.332855
Internal energy at 298.15 K (Hartree): -387.322303
Enthalpy at 298.15 K (Hartree): -387.321359
Free energy at 298.15 K (Hartree): -387.368634
Heat capacity at 298.15 K (cal/mol K): 37.384
Atomization energy at 0 K (kcal/mol): -1957.353055687
Atomization energy at 298.15 K (kcal/mol): -1970.283506141
Atomization enthalpy at 298.15 K (kcal/mol): -1982.732029683
Atomization free energy at 298.15 K (kcal/mol): -1812.67897321