Molecule SMILES: CCC(O)(CCO)C=O
Rotational constants A, B, C (GHz): 1.86836, 1.13601, 0.89451
Dipole moment mu (Debye): 2.4931
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1425.0165
Zero-point vibrational energy (Hartree): 0.177954
Internal energy at 0 K (Hartree): -461.365077
Internal energy at 298.15 K (Hartree): -461.353662
Enthalpy at 298.15 K (Hartree): -461.352718
Free energy at 298.15 K (Hartree): -461.402296
Heat capacity at 298.15 K (cal/mol K): 39.824
Atomization energy at 0 K (kcal/mol): -1937.3913668881
Atomization energy at 298.15 K (kcal/mol): -1948.8917243311
Atomization enthalpy at 298.15 K (kcal/mol): -1960.746624359
Atomization free energy at 298.15 K (kcal/mol): -1797.6087170661