Molecule SMILES: CCC(C)CC(O)CC
Rotational constants A, B, C (GHz): 2.87159, 0.69771, 0.6483
Dipole moment mu (Debye): 1.3006
Isotropic polarizability alpha (Bohr^3): 93.2
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1954.3558
Zero-point vibrational energy (Hartree): 0.249306
Internal energy at 0 K (Hartree): -390.708611
Internal energy at 298.15 K (Hartree): -390.69641
Enthalpy at 298.15 K (Hartree): -390.695466
Free energy at 298.15 K (Hartree): -390.74697
Heat capacity at 298.15 K (cal/mol K): 44.114
Atomization energy at 0 K (kcal/mol): -2425.2858894781
Atomization energy at 298.15 K (kcal/mol): -2441.6255963291
Atomization enthalpy at 298.15 K (kcal/mol): -2457.038472387
Atomization free energy at 298.15 K (kcal/mol): -2246.617761944