Molecule SMILES: CCC1COC(=O)OC1
Rotational constants A, B, C (GHz): 4.19107, 0.96091, 0.82321
Dipole moment mu (Debye): 6.1052
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1397.9715
Zero-point vibrational energy (Hartree): 0.159823
Internal energy at 0 K (Hartree): -460.213872
Internal energy at 298.15 K (Hartree): -460.204986
Enthalpy at 298.15 K (Hartree): -460.204042
Free energy at 298.15 K (Hartree): -460.24828
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1842.8514884571
Atomization energy at 298.15 K (kcal/mol): -1854.161710673
Atomization enthalpy at 298.15 K (kcal/mol): -1864.8306186911
Atomization free energy at 298.15 K (kcal/mol): -1714.6758726081