Molecule SMILES: CCC(O)CCC(C)O
Rotational constants A, B, C (GHz): 4.09026, 0.57716, 0.56791
Dipole moment mu (Debye): 0.1107
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 2117.1524
Zero-point vibrational energy (Hartree): 0.225874
Internal energy at 0 K (Hartree): -426.637293
Internal energy at 298.15 K (Hartree): -426.625475
Enthalpy at 298.15 K (Hartree): -426.624531
Free energy at 298.15 K (Hartree): -426.674929
Heat capacity at 298.15 K (cal/mol K): 42.805
Atomization energy at 0 K (kcal/mol): -2244.1999697671
Atomization energy at 298.15 K (kcal/mol): -2259.002279568
Atomization enthalpy at 298.15 K (kcal/mol): -2273.229163616
Atomization free energy at 298.15 K (kcal/mol): -2078.193091326