Molecule SMILES: CCC1C(=O)COC1=O
Rotational constants A, B, C (GHz): 2.1906, 1.60067, 0.96563
Dipole moment mu (Debye): 1.5631
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1188.8207
Zero-point vibrational energy (Hartree): 0.134972
Internal energy at 0 K (Hartree): -459.028776
Internal energy at 298.15 K (Hartree): -459.020127
Enthalpy at 298.15 K (Hartree): -459.019183
Free energy at 298.15 K (Hartree): -459.062936
Heat capacity at 298.15 K (cal/mol K): 31.086
Atomization energy at 0 K (kcal/mol): -1727.0447025071
Atomization energy at 298.15 K (kcal/mol): -1736.726538868
Atomization enthalpy at 298.15 K (kcal/mol): -1746.2094548761
Atomization free energy at 298.15 K (kcal/mol): -1612.084426198