Molecule SMILES: CCC(C)C(C)(O)CC
Rotational constants A, B, C (GHz): 2.62725, 0.94109, 0.86216
Dipole moment mu (Debye): 1.2436
Isotropic polarizability alpha (Bohr^3): 92.08
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1579.3061
Zero-point vibrational energy (Hartree): 0.248777
Internal energy at 0 K (Hartree): -390.707602
Internal energy at 298.15 K (Hartree): -390.695498
Enthalpy at 298.15 K (Hartree): -390.694554
Free energy at 298.15 K (Hartree): -390.744377
Heat capacity at 298.15 K (cal/mol K): 45.191
Atomization energy at 0 K (kcal/mol): -2424.6527328971
Atomization energy at 298.15 K (kcal/mol): -2441.0533081211
Atomization enthalpy at 298.15 K (kcal/mol): -2456.466184179
Atomization free energy at 298.15 K (kcal/mol): -2244.9906311071