Molecule SMILES: CCC(C)C(O)C(C)C
Rotational constants A, B, C (GHz): 2.67363, 0.87863, 0.79068
Dipole moment mu (Debye): 1.389
Isotropic polarizability alpha (Bohr^3): 92.27
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1668.3216
Zero-point vibrational energy (Hartree): 0.249294
Internal energy at 0 K (Hartree): -390.706522
Internal energy at 298.15 K (Hartree): -390.694452
Enthalpy at 298.15 K (Hartree): -390.693508
Free energy at 298.15 K (Hartree): -390.743478
Heat capacity at 298.15 K (cal/mol K): 44.665
Atomization energy at 0 K (kcal/mol): -2423.9750231771
Atomization energy at 298.15 K (kcal/mol): -2440.3969337071
Atomization enthalpy at 298.15 K (kcal/mol): -2455.809809765
Atomization free energy at 298.15 K (kcal/mol): -2244.426500516