Molecule SMILES: COC1CCC=CCO1
Rotational constants A, B, C (GHz): 2.9871, 1.21945, 0.92066
Dipole moment mu (Debye): 1.6242
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1308.9105
Zero-point vibrational energy (Hartree): 0.182853
Internal energy at 0 K (Hartree): -424.222793
Internal energy at 298.15 K (Hartree): -424.213742
Enthalpy at 298.15 K (Hartree): -424.212797
Free energy at 298.15 K (Hartree): -424.256982
Heat capacity at 298.15 K (cal/mol K): 33.674
Atomization energy at 0 K (kcal/mol): -1984.7827290951
Atomization energy at 298.15 K (kcal/mol): -1997.7671453231
Atomization enthalpy at 298.15 K (kcal/mol): -2009.621417842
Atomization free energy at 298.15 K (kcal/mol): -1843.3547506751