Molecule SMILES: OC1CCCCC=CC1
Rotational constants A, B, C (GHz): 2.35999, 1.35133, 0.97456
Dipole moment mu (Debye): 1.1456
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1286.5783
Zero-point vibrational energy (Hartree): 0.20802
Internal energy at 0 K (Hartree): -388.300862
Internal energy at 298.15 K (Hartree): -388.292015
Enthalpy at 298.15 K (Hartree): -388.291071
Free energy at 298.15 K (Hartree): -388.333816
Heat capacity at 298.15 K (cal/mol K): 35.441
Atomization energy at 0 K (kcal/mol): -2170.104962065
Atomization energy at 298.15 K (kcal/mol): -2184.995123126
Atomization enthalpy at 298.15 K (kcal/mol): -2198.036015164
Atomization free energy at 298.15 K (kcal/mol): -2014.78707193