Molecule SMILES: COC1CCCC=CC1
Rotational constants A, B, C (GHz): 2.9523, 1.10984, 0.86901
Dipole moment mu (Debye): 0.8363
Isotropic polarizability alpha (Bohr^3): 87.9
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1406.6752
Zero-point vibrational energy (Hartree): 0.20685
Internal energy at 0 K (Hartree): -388.29594
Internal energy at 298.15 K (Hartree): -388.286611
Enthalpy at 298.15 K (Hartree): -388.285667
Free energy at 298.15 K (Hartree): -388.330236
Heat capacity at 298.15 K (cal/mol K): 35.356
Atomization energy at 0 K (kcal/mol): -2167.016362767
Atomization energy at 298.15 K (kcal/mol): -2181.6040644901
Atomization enthalpy at 298.15 K (kcal/mol): -2194.644956528
Atomization free energy at 298.15 K (kcal/mol): -2012.5405897101