Molecule SMILES: CCC(O)(COC)C=O
Rotational constants A, B, C (GHz): 1.91989, 1.22528, 0.94386
Dipole moment mu (Debye): 2.3656
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1382.4382
Zero-point vibrational energy (Hartree): 0.178416
Internal energy at 0 K (Hartree): -461.362717
Internal energy at 298.15 K (Hartree): -461.351666
Enthalpy at 298.15 K (Hartree): -461.350722
Free energy at 298.15 K (Hartree): -461.399426
Heat capacity at 298.15 K (cal/mol K): 38.682
Atomization energy at 0 K (kcal/mol): -1935.9104456481
Atomization energy at 298.15 K (kcal/mol): -1947.6392163671
Atomization enthalpy at 298.15 K (kcal/mol): -1959.4941163951
Atomization free energy at 298.15 K (kcal/mol): -1795.807766236