Molecule SMILES: CC(=O)COCCO
Rotational constants A, B, C (GHz): 3.26028, 1.45575, 1.13602
Dipole moment mu (Debye): 2.932
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1083.6533
Zero-point vibrational energy (Hartree): 0.151769
Internal energy at 0 K (Hartree): -422.077472
Internal energy at 298.15 K (Hartree): -422.068364
Enthalpy at 298.15 K (Hartree): -422.067419
Free energy at 298.15 K (Hartree): -422.112062
Heat capacity at 298.15 K (cal/mol K): 32.035
Atomization energy at 0 K (kcal/mol): -1661.1073118051
Atomization energy at 298.15 K (kcal/mol): -1671.38904677
Atomization enthalpy at 298.15 K (kcal/mol): -1681.464958783
Atomization free energy at 298.15 K (kcal/mol): -1542.173020999