Molecule SMILES: CCC(CO)(OC)C=O
Rotational constants A, B, C (GHz): 1.85683, 1.4458, 1.11672
Dipole moment mu (Debye): 2.7972
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1232.7566
Zero-point vibrational energy (Hartree): 0.178734
Internal energy at 0 K (Hartree): -461.35557
Internal energy at 298.15 K (Hartree): -461.34477
Enthalpy at 298.15 K (Hartree): -461.343825
Free energy at 298.15 K (Hartree): -461.391174
Heat capacity at 298.15 K (cal/mol K): 38.671
Atomization energy at 0 K (kcal/mol): -1931.4256388251
Atomization energy at 298.15 K (kcal/mol): -1943.311914303
Atomization enthalpy at 298.15 K (kcal/mol): -1955.166186822
Atomization free energy at 298.15 K (kcal/mol): -1790.629561968