Molecule SMILES: COC1CCCCC=C1
Rotational constants A, B, C (GHz): 2.87964, 1.12387, 0.88348
Dipole moment mu (Debye): 1.0821
Isotropic polarizability alpha (Bohr^3): 87.96
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1400.8211
Zero-point vibrational energy (Hartree): 0.206893
Internal energy at 0 K (Hartree): -388.294919
Internal energy at 298.15 K (Hartree): -388.28573
Enthalpy at 298.15 K (Hartree): -388.284786
Free energy at 298.15 K (Hartree): -388.328825
Heat capacity at 298.15 K (cal/mol K): 35.292
Atomization energy at 0 K (kcal/mol): -2166.375676078
Atomization energy at 298.15 K (kcal/mol): -2181.051229061
Atomization enthalpy at 298.15 K (kcal/mol): -2194.092121099
Atomization free energy at 298.15 K (kcal/mol): -2011.655174511