Molecule SMILES: CCC(O)C(C)OC
Rotational constants A, B, C (GHz): 3.1547, 1.21591, 1.05544
Dipole moment mu (Debye): 2.2908
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1258.5222
Zero-point vibrational energy (Hartree): 0.19758
Internal energy at 0 K (Hartree): -387.340032
Internal energy at 298.15 K (Hartree): -387.329586
Enthalpy at 298.15 K (Hartree): -387.328642
Free energy at 298.15 K (Hartree): -387.375388
Heat capacity at 298.15 K (cal/mol K): 37.262
Atomization energy at 0 K (kcal/mol): -1961.8566877801
Atomization energy at 298.15 K (kcal/mol): -1974.853654188
Atomization enthalpy at 298.15 K (kcal/mol): -1987.30217773
Atomization free energy at 298.15 K (kcal/mol): -1816.917168996