Molecule SMILES: CC1(CO)OCCC1O
Rotational constants A, B, C (GHz): 2.40314, 1.41007, 1.18453
Dipole moment mu (Debye): 3.6178
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1149.9587
Zero-point vibrational energy (Hartree): 0.181842
Internal energy at 0 K (Hartree): -461.365668
Internal energy at 298.15 K (Hartree): -461.356191
Enthalpy at 298.15 K (Hartree): -461.355247
Free energy at 298.15 K (Hartree): -461.399638
Heat capacity at 298.15 K (cal/mol K): 36.142
Atomization energy at 0 K (kcal/mol): -1937.7622247071
Atomization energy at 298.15 K (kcal/mol): -1950.478694592
Atomization enthalpy at 298.15 K (kcal/mol): -1962.33359462
Atomization free energy at 298.15 K (kcal/mol): -1795.940798144