Molecule SMILES: CCC(C=O)(C=O)OC
Rotational constants A, B, C (GHz): 1.8283, 1.36725, 1.23407
Dipole moment mu (Debye): 1.6119
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1195.8426
Zero-point vibrational energy (Hartree): 0.154082
Internal energy at 0 K (Hartree): -460.164392
Internal energy at 298.15 K (Hartree): -460.153744
Enthalpy at 298.15 K (Hartree): -460.1528
Free energy at 298.15 K (Hartree): -460.200176
Heat capacity at 298.15 K (cal/mol K): 36.802
Atomization energy at 0 K (kcal/mol): -1811.8023431371
Atomization energy at 298.15 K (kcal/mol): -1822.006894495
Atomization enthalpy at 298.15 K (kcal/mol): -1832.675802513
Atomization free energy at 298.15 K (kcal/mol): -1684.490179672