Molecule SMILES: CCC(O)CCCCO
Rotational constants A, B, C (GHz): 5.88903, 0.45358, 0.43617
Dipole moment mu (Debye): 0.1216
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 2550.7587
Zero-point vibrational energy (Hartree): 0.226336
Internal energy at 0 K (Hartree): -426.63034
Internal energy at 298.15 K (Hartree): -426.618386
Enthalpy at 298.15 K (Hartree): -426.617441
Free energy at 298.15 K (Hartree): -426.668565
Heat capacity at 298.15 K (cal/mol K): 42.173
Atomization energy at 0 K (kcal/mol): -2239.8368996901
Atomization energy at 298.15 K (kcal/mol): -2254.553868267
Atomization enthalpy at 298.15 K (kcal/mol): -2268.780124806
Atomization free energy at 298.15 K (kcal/mol): -2074.19962405