Molecule SMILES: COCC1CCC=CC1
Rotational constants A, B, C (GHz): 4.00735, 0.84598, 0.73178
Dipole moment mu (Debye): 1.1023
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1614.2776
Zero-point vibrational energy (Hartree): 0.206722
Internal energy at 0 K (Hartree): -388.301537
Internal energy at 298.15 K (Hartree): -388.292138
Enthalpy at 298.15 K (Hartree): -388.291194
Free energy at 298.15 K (Hartree): -388.336089
Heat capacity at 298.15 K (cal/mol K): 35.143
Atomization energy at 0 K (kcal/mol): -2170.52853064
Atomization energy at 298.15 K (kcal/mol): -2185.0723067331
Atomization enthalpy at 298.15 K (kcal/mol): -2198.113198771
Atomization free energy at 298.15 K (kcal/mol): -2016.2133998871