Molecule SMILES: CCC(OC=O)C(C)O
Rotational constants A, B, C (GHz): 1.64686, 1.34417, 0.87283
Dipole moment mu (Debye): 3.2234
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1416.0269
Zero-point vibrational energy (Hartree): 0.179186
Internal energy at 0 K (Hartree): -461.394708
Internal energy at 298.15 K (Hartree): -461.383879
Enthalpy at 298.15 K (Hartree): -461.382934
Free energy at 298.15 K (Hartree): -461.431331
Heat capacity at 298.15 K (cal/mol K): 38.213
Atomization energy at 0 K (kcal/mol): -1955.9850860671
Atomization energy at 298.15 K (kcal/mol): -1967.8531637841
Atomization enthalpy at 298.15 K (kcal/mol): -1979.707436303
Atomization free energy at 298.15 K (kcal/mol): -1815.8284408811