Molecule SMILES: OCC1CC2CC2C1
Rotational constants A, B, C (GHz): 3.91423, 1.45358, 1.3483
Dipole moment mu (Debye): 1.1307
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 1003.8829
Zero-point vibrational energy (Hartree): 0.178928
Internal energy at 0 K (Hartree): -348.99909
Internal energy at 298.15 K (Hartree): -348.991313
Enthalpy at 298.15 K (Hartree): -348.990368
Free energy at 298.15 K (Hartree): -349.031129
Heat capacity at 298.15 K (cal/mol K): 30.137
Atomization energy at 0 K (kcal/mol): -1884.9309869791
Atomization energy at 298.15 K (kcal/mol): -1897.826296929
Atomization enthalpy at 298.15 K (kcal/mol): -1909.088200952
Atomization free energy at 298.15 K (kcal/mol): -1751.537006286