Molecule SMILES: CCC(OC)C1CCO1
Rotational constants A, B, C (GHz): 2.54636, 1.11782, 0.9034
Dipole moment mu (Debye): 1.7581
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1419.0717
Zero-point vibrational energy (Hartree): 0.204151
Internal energy at 0 K (Hartree): -425.396047
Internal energy at 298.15 K (Hartree): -425.385611
Enthalpy at 298.15 K (Hartree): -425.384667
Free energy at 298.15 K (Hartree): -425.432488
Heat capacity at 298.15 K (cal/mol K): 36.983
Atomization energy at 0 K (kcal/mol): -2093.1585534671
Atomization energy at 298.15 K (kcal/mol): -2107.050975218
Atomization enthalpy at 298.15 K (kcal/mol): -2120.091867256
Atomization free energy at 298.15 K (kcal/mol): -1939.772763543