Molecule SMILES: CCC1C(O)COC1=O
Rotational constants A, B, C (GHz): 2.31305, 1.48751, 1.04979
Dipole moment mu (Debye): 4.9574
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1186.4476
Zero-point vibrational energy (Hartree): 0.159058
Internal energy at 0 K (Hartree): -460.210511
Internal energy at 298.15 K (Hartree): -460.201496
Enthalpy at 298.15 K (Hartree): -460.200552
Free energy at 298.15 K (Hartree): -460.244379
Heat capacity at 298.15 K (cal/mol K): 33.248
Atomization energy at 0 K (kcal/mol): -1840.7424307081
Atomization energy at 298.15 K (kcal/mol): -1851.9717042631
Atomization enthalpy at 298.15 K (kcal/mol): -1862.6406122811
Atomization free energy at 298.15 K (kcal/mol): -1712.227959999