Molecule SMILES: COC(=O)COCCO
Rotational constants A, B, C (GHz): 3.26121, 0.89584, 0.74457
Dipole moment mu (Debye): 3.8318
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1534.3288
Zero-point vibrational energy (Hartree): 0.156875
Internal energy at 0 K (Hartree): -497.313422
Internal energy at 298.15 K (Hartree): -497.303146
Enthalpy at 298.15 K (Hartree): -497.302201
Free energy at 298.15 K (Hartree): -497.350125
Heat capacity at 298.15 K (cal/mol K): 35.159
Atomization energy at 0 K (kcal/mol): -1768.6441566441
Atomization energy at 298.15 K (kcal/mol): -1779.0815138411
Atomization enthalpy at 298.15 K (kcal/mol): -1789.74979435
Atomization free energy at 298.15 K (kcal/mol): -1641.652650278