Molecule SMILES: COCCOCC(C)O
Rotational constants A, B, C (GHz): 2.14984, 1.09904, 0.81189
Dipole moment mu (Debye): 2.5368
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1515.7646
Zero-point vibrational energy (Hartree): 0.203103
Internal energy at 0 K (Hartree): -462.540222
Internal energy at 298.15 K (Hartree): -462.529146
Enthalpy at 298.15 K (Hartree): -462.528201
Free energy at 298.15 K (Hartree): -462.57714
Heat capacity at 298.15 K (cal/mol K): 39.347
Atomization energy at 0 K (kcal/mol): -2046.9538107791
Atomization energy at 298.15 K (kcal/mol): -2060.443999261
Atomization enthalpy at 298.15 K (kcal/mol): -2073.48426379
Atomization free energy at 298.15 K (kcal/mol): -1893.611318976