Molecule SMILES: CCC(C)(O)CCCO
Rotational constants A, B, C (GHz): 3.89241, 0.6319, 0.61945
Dipole moment mu (Debye): 2.5979
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1944.1726
Zero-point vibrational energy (Hartree): 0.225535
Internal energy at 0 K (Hartree): -426.63135
Internal energy at 298.15 K (Hartree): -426.619406
Enthalpy at 298.15 K (Hartree): -426.618462
Free energy at 298.15 K (Hartree): -426.668726
Heat capacity at 298.15 K (cal/mol K): 43.286
Atomization energy at 0 K (kcal/mol): -2240.4706837801
Atomization energy at 298.15 K (kcal/mol): -2255.1939274471
Atomization enthalpy at 298.15 K (kcal/mol): -2269.4208114951
Atomization free energy at 298.15 K (kcal/mol): -2074.300652999