Molecule SMILES: CCCC(O)C(C)OC
Rotational constants A, B, C (GHz): 2.6896, 0.79375, 0.69911
Dipole moment mu (Debye): 2.2333
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1793.4214
Zero-point vibrational energy (Hartree): 0.225906
Internal energy at 0 K (Hartree): -426.628496
Internal energy at 298.15 K (Hartree): -426.616678
Enthalpy at 298.15 K (Hartree): -426.615734
Free energy at 298.15 K (Hartree): -426.666098
Heat capacity at 298.15 K (cal/mol K): 42.142
Atomization energy at 0 K (kcal/mol): -2238.6797730941
Atomization energy at 298.15 K (kcal/mol): -2253.482082895
Atomization enthalpy at 298.15 K (kcal/mol): -2267.708966943
Atomization free energy at 298.15 K (kcal/mol): -2072.651559347