Molecule SMILES: COCCC(C)CC=O
Rotational constants A, B, C (GHz): 5.71282, 0.51598, 0.49217
Dipole moment mu (Debye): 2.9347
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 2230.3256
Zero-point vibrational energy (Hartree): 0.201988
Internal energy at 0 K (Hartree): -425.429548
Internal energy at 298.15 K (Hartree): -425.418072
Enthalpy at 298.15 K (Hartree): -425.417128
Free energy at 298.15 K (Hartree): -425.467894
Heat capacity at 298.15 K (cal/mol K): 39.126
Atomization energy at 0 K (kcal/mol): -2114.1807324761
Atomization energy at 298.15 K (kcal/mol): -2127.420544867
Atomization enthalpy at 298.15 K (kcal/mol): -2140.461436905
Atomization free energy at 298.15 K (kcal/mol): -1961.9903471971