Molecule SMILES: CCC(O)C(CC)CO
Rotational constants A, B, C (GHz): 2.42609, 0.91203, 0.70274
Dipole moment mu (Debye): 0.1472
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1698.4574
Zero-point vibrational energy (Hartree): 0.226149
Internal energy at 0 K (Hartree): -426.626116
Internal energy at 298.15 K (Hartree): -426.614162
Enthalpy at 298.15 K (Hartree): -426.613218
Free energy at 298.15 K (Hartree): -426.663769
Heat capacity at 298.15 K (cal/mol K): 42.877
Atomization energy at 0 K (kcal/mol): -2237.1863016741
Atomization energy at 298.15 K (kcal/mol): -2251.9032702511
Atomization enthalpy at 298.15 K (kcal/mol): -2266.130154299
Atomization free energy at 298.15 K (kcal/mol): -2071.190090886