Molecule SMILES: OCC1CCC=CC=C1
Rotational constants A, B, C (GHz): 3.10796, 1.1001, 0.85554
Dipole moment mu (Debye): 1.7692
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1372.3142
Zero-point vibrational energy (Hartree): 0.184166
Internal energy at 0 K (Hartree): -387.098875
Internal energy at 298.15 K (Hartree): -387.089986
Enthalpy at 298.15 K (Hartree): -387.089042
Free energy at 298.15 K (Hartree): -387.132985
Heat capacity at 298.15 K (cal/mol K): 33.861
Atomization energy at 0 K (kcal/mol): -2043.6989215961
Atomization energy at 298.15 K (kcal/mol): -2056.7856217911
Atomization enthalpy at 298.15 K (kcal/mol): -2068.640521819
Atomization free energy at 298.15 K (kcal/mol): -1902.477393637