Molecule SMILES: CCC1OC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.19446, 1.45039, 0.9224
Dipole moment mu (Debye): 1.8739
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1244.2379
Zero-point vibrational energy (Hartree): 0.134436
Internal energy at 0 K (Hartree): -459.033615
Internal energy at 298.15 K (Hartree): -459.024888
Enthalpy at 298.15 K (Hartree): -459.023944
Free energy at 298.15 K (Hartree): -459.068026
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1730.0812185581
Atomization energy at 298.15 K (kcal/mol): -1739.714109217
Atomization enthalpy at 298.15 K (kcal/mol): -1749.197025225
Atomization free energy at 298.15 K (kcal/mol): -1615.278447008