Molecule SMILES: COC(CO)CCO
Rotational constants A, B, C (GHz): 2.73771, 1.16772, 0.91252
Dipole moment mu (Debye): 2.1473
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1305.0978
Zero-point vibrational energy (Hartree): 0.174844
Internal energy at 0 K (Hartree): -423.254516
Internal energy at 298.15 K (Hartree): -423.244375
Enthalpy at 298.15 K (Hartree): -423.243431
Free energy at 298.15 K (Hartree): -423.290238
Heat capacity at 298.15 K (cal/mol K): 35.126
Atomization energy at 0 K (kcal/mol): -1771.8613952871
Atomization energy at 298.15 K (kcal/mol): -1783.272018943
Atomization enthalpy at 298.15 K (kcal/mol): -1794.534550475
Atomization free energy at 298.15 K (kcal/mol): -1640.266482897