Molecule SMILES: CCC(C)(CO)CC=O
Rotational constants A, B, C (GHz): 2.49117, 1.12476, 0.95982
Dipole moment mu (Debye): 3.0521
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1356.6101
Zero-point vibrational energy (Hartree): 0.203355
Internal energy at 0 K (Hartree): -425.439777
Internal energy at 298.15 K (Hartree): -425.42905
Enthalpy at 298.15 K (Hartree): -425.428106
Free energy at 298.15 K (Hartree): -425.475104
Heat capacity at 298.15 K (cal/mol K): 39.703
Atomization energy at 0 K (kcal/mol): -2120.5995220371
Atomization energy at 298.15 K (kcal/mol): -2134.3093386691
Atomization enthalpy at 298.15 K (kcal/mol): -2147.3502307071
Atomization free energy at 298.15 K (kcal/mol): -1966.514687087