Molecule SMILES: CCCC1(CO)OC1C
Rotational constants A, B, C (GHz): 1.71239, 1.26833, 0.8266
Dipole moment mu (Debye): 2.0781
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1501.5776
Zero-point vibrational energy (Hartree): 0.203377
Internal energy at 0 K (Hartree): -425.416366
Internal energy at 298.15 K (Hartree): -425.405539
Enthalpy at 298.15 K (Hartree): -425.404595
Free energy at 298.15 K (Hartree): -425.452633
Heat capacity at 298.15 K (cal/mol K): 39.32
Atomization energy at 0 K (kcal/mol): -2105.9089088381
Atomization energy at 298.15 K (kcal/mol): -2119.55597457
Atomization enthalpy at 298.15 K (kcal/mol): -2132.596866608
Atomization free energy at 298.15 K (kcal/mol): -1952.413932348