Molecule SMILES: CCC(=O)C(C)OC=O
Rotational constants A, B, C (GHz): 2.38291, 0.99848, 0.74112
Dipole moment mu (Debye): 1.5122
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1526.9372
Zero-point vibrational energy (Hartree): 0.154909
Internal energy at 0 K (Hartree): -460.210993
Internal energy at 298.15 K (Hartree): -460.200381
Enthalpy at 298.15 K (Hartree): -460.199437
Free energy at 298.15 K (Hartree): -460.248505
Heat capacity at 298.15 K (cal/mol K): 36.115
Atomization energy at 0 K (kcal/mol): -1841.0448900461
Atomization energy at 298.15 K (kcal/mol): -1851.2720317281
Atomization enthalpy at 298.15 K (kcal/mol): -1861.940939746
Atomization free energy at 298.15 K (kcal/mol): -1714.8170621331