Molecule SMILES: CC(CC=O)OCCO
Rotational constants A, B, C (GHz): 2.45152, 0.78666, 0.66232
Dipole moment mu (Debye): 2.1946
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1728.3669
Zero-point vibrational energy (Hartree): 0.178817
Internal energy at 0 K (Hartree): -461.361419
Internal energy at 298.15 K (Hartree): -461.350457
Enthalpy at 298.15 K (Hartree): -461.349513
Free energy at 298.15 K (Hartree): -461.399556
Heat capacity at 298.15 K (cal/mol K): 37.774
Atomization energy at 0 K (kcal/mol): -1935.0959389661
Atomization energy at 298.15 K (kcal/mol): -1946.8805579861
Atomization enthalpy at 298.15 K (kcal/mol): -1958.7354580141
Atomization free energy at 298.15 K (kcal/mol): -1795.8893424061