Molecule SMILES: OCCC1CCC=CC1
Rotational constants A, B, C (GHz): 4.01015, 0.78739, 0.68819
Dipole moment mu (Debye): 1.2264
Isotropic polarizability alpha (Bohr^3): 87.54
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1666.2777
Zero-point vibrational energy (Hartree): 0.207055
Internal energy at 0 K (Hartree): -388.306948
Internal energy at 298.15 K (Hartree): -388.297502
Enthalpy at 298.15 K (Hartree): -388.296558
Free energy at 298.15 K (Hartree): -388.341518
Heat capacity at 298.15 K (cal/mol K): 35.693
Atomization energy at 0 K (kcal/mol): -2173.923981839
Atomization energy at 298.15 K (kcal/mol): -2188.438265009
Atomization enthalpy at 298.15 K (kcal/mol): -2201.479157047
Atomization free energy at 298.15 K (kcal/mol): -2019.620146248