Molecule SMILES: CCC(O)C(C)(C)OC
Rotational constants A, B, C (GHz): 2.29743, 1.09085, 0.91512
Dipole moment mu (Debye): 1.6876
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1467.0666
Zero-point vibrational energy (Hartree): 0.224851
Internal energy at 0 K (Hartree): -426.625327
Internal energy at 298.15 K (Hartree): -426.613396
Enthalpy at 298.15 K (Hartree): -426.612452
Free energy at 298.15 K (Hartree): -426.662098
Heat capacity at 298.15 K (cal/mol K): 43.691
Atomization energy at 0 K (kcal/mol): -2236.6911970731
Atomization energy at 298.15 K (kcal/mol): -2251.4225983571
Atomization enthalpy at 298.15 K (kcal/mol): -2265.649482405
Atomization free energy at 298.15 K (kcal/mol): -2070.141523347