Molecule SMILES: CC(C)C(=O)CCCO
Rotational constants A, B, C (GHz): 4.10808, 0.59523, 0.57022
Dipole moment mu (Debye): 3.7186
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 2042.555
Zero-point vibrational energy (Hartree): 0.202223
Internal energy at 0 K (Hartree): -425.450876
Internal energy at 298.15 K (Hartree): -425.439233
Enthalpy at 298.15 K (Hartree): -425.438289
Free energy at 298.15 K (Hartree): -425.489435
Heat capacity at 298.15 K (cal/mol K): 40.373
Atomization energy at 0 K (kcal/mol): -2127.5642444281
Atomization energy at 298.15 K (kcal/mol): -2140.699262816
Atomization enthalpy at 298.15 K (kcal/mol): -2153.740154854
Atomization free energy at 298.15 K (kcal/mol): -1975.507518566