Molecule SMILES: CCC(CCO)C1CO1
Rotational constants A, B, C (GHz): 1.53825, 1.22702, 0.7268
Dipole moment mu (Debye): 1.4671
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3416
Electronic spatial extent r2 (Bohr^2): 1608.4875
Zero-point vibrational energy (Hartree): 0.203628
Internal energy at 0 K (Hartree): -425.401319
Internal energy at 298.15 K (Hartree): -425.39042
Enthalpy at 298.15 K (Hartree): -425.389476
Free energy at 298.15 K (Hartree): -425.438295
Heat capacity at 298.15 K (cal/mol K): 38.595
Atomization energy at 0 K (kcal/mol): -2096.4667809151
Atomization energy at 298.15 K (kcal/mol): -2110.0686659991
Atomization enthalpy at 298.15 K (kcal/mol): -2123.109558037
Atomization free energy at 298.15 K (kcal/mol): -1943.416708306