Molecule SMILES: COC1CCC=CCC1
Rotational constants A, B, C (GHz): 2.99884, 1.09759, 0.86185
Dipole moment mu (Debye): 1.0567
Isotropic polarizability alpha (Bohr^3): 87.7
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1410.7124
Zero-point vibrational energy (Hartree): 0.206817
Internal energy at 0 K (Hartree): -388.295545
Internal energy at 298.15 K (Hartree): -388.286152
Enthalpy at 298.15 K (Hartree): -388.285208
Free energy at 298.15 K (Hartree): -388.330158
Heat capacity at 298.15 K (cal/mol K): 35.376
Atomization energy at 0 K (kcal/mol): -2166.7684967121
Atomization energy at 298.15 K (kcal/mol): -2181.3160378591
Atomization enthalpy at 298.15 K (kcal/mol): -2194.356929897
Atomization free energy at 298.15 K (kcal/mol): -2012.4916440081