Molecule SMILES: COCC(C)OCCO
Rotational constants A, B, C (GHz): 3.20505, 0.66914, 0.57583
Dipole moment mu (Debye): 1.7902
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1969.6013
Zero-point vibrational energy (Hartree): 0.202611
Internal energy at 0 K (Hartree): -462.54022
Internal energy at 298.15 K (Hartree): -462.528758
Enthalpy at 298.15 K (Hartree): -462.527814
Free energy at 298.15 K (Hartree): -462.578371
Heat capacity at 298.15 K (cal/mol K): 39.642
Atomization energy at 0 K (kcal/mol): -2046.9525557611
Atomization energy at 298.15 K (kcal/mol): -2060.200525769
Atomization enthalpy at 298.15 K (kcal/mol): -2073.241417807
Atomization free energy at 298.15 K (kcal/mol): -1894.383782555