Molecule SMILES: OCC1CC=CC=CC1
Rotational constants A, B, C (GHz): 2.94532, 1.14082, 0.87454
Dipole moment mu (Debye): 1.863
Isotropic polarizability alpha (Bohr^3): 87.73
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1349.1645
Zero-point vibrational energy (Hartree): 0.183909
Internal energy at 0 K (Hartree): -387.099199
Internal energy at 298.15 K (Hartree): -387.0902
Enthalpy at 298.15 K (Hartree): -387.089255
Free energy at 298.15 K (Hartree): -387.133515
Heat capacity at 298.15 K (cal/mol K): 33.978
Atomization energy at 0 K (kcal/mol): -2043.902234512
Atomization energy at 298.15 K (kcal/mol): -2056.919908717
Atomization enthalpy at 298.15 K (kcal/mol): -2068.774181236
Atomization free energy at 298.15 K (kcal/mol): -1902.8099734071