Molecule SMILES: CC1=CCCCCC1O
Rotational constants A, B, C (GHz): 2.27957, 1.43399, 0.98191
Dipole moment mu (Debye): 1.1133
Isotropic polarizability alpha (Bohr^3): 87.64
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1288.2945
Zero-point vibrational energy (Hartree): 0.206766
Internal energy at 0 K (Hartree): -388.308725
Internal energy at 298.15 K (Hartree): -388.299434
Enthalpy at 298.15 K (Hartree): -388.29849
Free energy at 298.15 K (Hartree): -388.342302
Heat capacity at 298.15 K (cal/mol K): 36.474
Atomization energy at 0 K (kcal/mol): -2175.039065332
Atomization energy at 298.15 K (kcal/mol): -2189.6506123971
Atomization enthalpy at 298.15 K (kcal/mol): -2202.691504435
Atomization free energy at 298.15 K (kcal/mol): -2020.1121133041