Molecule SMILES: CCCOC(=O)C(C)C
Rotational constants A, B, C (GHz): 3.97186, 0.68296, 0.6242
Dipole moment mu (Debye): 1.9303
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1922.0543
Zero-point vibrational energy (Hartree): 0.20284
Internal energy at 0 K (Hartree): -425.481236
Internal energy at 298.15 K (Hartree): -425.469785
Enthalpy at 298.15 K (Hartree): -425.468841
Free energy at 298.15 K (Hartree): -425.519779
Heat capacity at 298.15 K (cal/mol K): 39.612
Atomization energy at 0 K (kcal/mol): -2146.6154176681
Atomization energy at 298.15 K (kcal/mol): -2159.870917784
Atomization enthalpy at 298.15 K (kcal/mol): -2172.911809822
Atomization free energy at 298.15 K (kcal/mol): -1994.548651662