Molecule SMILES: CC1OC(=O)CCC1=O
Rotational constants A, B, C (GHz): 2.76684, 1.42392, 1.07484
Dipole moment mu (Debye): 1.8908
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1113.55
Zero-point vibrational energy (Hartree): 0.135375
Internal energy at 0 K (Hartree): -459.027945
Internal energy at 298.15 K (Hartree): -459.019551
Enthalpy at 298.15 K (Hartree): -459.018607
Free energy at 298.15 K (Hartree): -459.061485
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1726.5232425281
Atomization energy at 298.15 K (kcal/mol): -1736.365093684
Atomization enthalpy at 298.15 K (kcal/mol): -1745.848009692
Atomization free energy at 298.15 K (kcal/mol): -1611.173910639