Molecule SMILES: OCC1COCC=CC1
Rotational constants A, B, C (GHz): 2.9804, 1.11747, 0.85541
Dipole moment mu (Debye): 2.5104
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1365.9177
Zero-point vibrational energy (Hartree): 0.183267
Internal energy at 0 K (Hartree): -424.216516
Internal energy at 298.15 K (Hartree): -424.207389
Enthalpy at 298.15 K (Hartree): -424.206445
Free energy at 298.15 K (Hartree): -424.250696
Heat capacity at 298.15 K (cal/mol K): 34.106
Atomization energy at 0 K (kcal/mol): -1980.8438551021
Atomization energy at 298.15 K (kcal/mol): -1993.780580646
Atomization enthalpy at 298.15 K (kcal/mol): -2005.635480674
Atomization free energy at 298.15 K (kcal/mol): -1839.410229101