Molecule SMILES: C1C(CO1)COCCO
Rotational constants A, B, C (GHz): 4.78324, 0.61727, 0.60709
Dipole moment mu (Debye): 1.2104
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1877.9226
Zero-point vibrational energy (Hartree): 0.181623
Internal energy at 0 K (Hartree): -461.320445
Internal energy at 298.15 K (Hartree): -461.310495
Enthalpy at 298.15 K (Hartree): -461.30955
Free energy at 298.15 K (Hartree): -461.357492
Heat capacity at 298.15 K (cal/mol K): 34.468
Atomization energy at 0 K (kcal/mol): -1909.3843852001
Atomization energy at 298.15 K (kcal/mol): -1921.804043328
Atomization enthalpy at 298.15 K (kcal/mol): -1933.658315847
Atomization free energy at 298.15 K (kcal/mol): -1769.49380383