Molecule SMILES: CCC1OCC(C)O1
Rotational constants A, B, C (GHz): 5.07022, 1.23448, 1.07127
Dipole moment mu (Debye): 1.11
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1173.0262
Zero-point vibrational energy (Hartree): 0.176501
Internal energy at 0 K (Hartree): -386.157697
Internal energy at 298.15 K (Hartree): -386.14888
Enthalpy at 298.15 K (Hartree): -386.147936
Free energy at 298.15 K (Hartree): -386.191701
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1847.782454179
Atomization energy at 298.15 K (kcal/mol): -1860.02452726
Atomization enthalpy at 298.15 K (kcal/mol): -1871.287058792
Atomization free energy at 298.15 K (kcal/mol): -1715.365504999