Molecule SMILES: CCC(=O)C1COC1=O
Rotational constants A, B, C (GHz): 2.99463, 1.13105, 0.90294
Dipole moment mu (Debye): 3.1643
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1294.7677
Zero-point vibrational energy (Hartree): 0.134285
Internal energy at 0 K (Hartree): -459.011091
Internal energy at 298.15 K (Hartree): -459.002043
Enthalpy at 298.15 K (Hartree): -459.001098
Free energy at 298.15 K (Hartree): -459.046112
Heat capacity at 298.15 K (cal/mol K): 31.56
Atomization energy at 0 K (kcal/mol): -1715.9472058421
Atomization energy at 298.15 K (kcal/mol): -1725.378666112
Atomization enthalpy at 298.15 K (kcal/mol): -1734.860954611
Atomization free energy at 298.15 K (kcal/mol): -1601.5272147821