Molecule SMILES: O=CCC1COC(=O)C1
Rotational constants A, B, C (GHz): 5.19645, 0.80342, 0.72451
Dipole moment mu (Debye): 3.225
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1475.1766
Zero-point vibrational energy (Hartree): 0.135346
Internal energy at 0 K (Hartree): -459.018103
Internal energy at 298.15 K (Hartree): -459.009534
Enthalpy at 298.15 K (Hartree): -459.00859
Free energy at 298.15 K (Hartree): -459.052954
Heat capacity at 298.15 K (cal/mol K): 30.163
Atomization energy at 0 K (kcal/mol): -1720.3472989501
Atomization energy at 298.15 K (kcal/mol): -1730.079336031
Atomization enthalpy at 298.15 K (kcal/mol): -1739.562252039
Atomization free energy at 298.15 K (kcal/mol): -1605.8206313601