Molecule SMILES: CCC(O)C(C)C1CO1
Rotational constants A, B, C (GHz): 3.08377, 0.91826, 0.75133
Dipole moment mu (Debye): 1.6601
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1573.4752
Zero-point vibrational energy (Hartree): 0.202918
Internal energy at 0 K (Hartree): -425.408006
Internal energy at 298.15 K (Hartree): -425.397133
Enthalpy at 298.15 K (Hartree): -425.396188
Free energy at 298.15 K (Hartree): -425.444509
Heat capacity at 298.15 K (cal/mol K): 39.323
Atomization energy at 0 K (kcal/mol): -2100.6629335981
Atomization energy at 298.15 K (kcal/mol): -2114.281133916
Atomization enthalpy at 298.15 K (kcal/mol): -2127.321398445
Atomization free energy at 298.15 K (kcal/mol): -1947.316049232