Molecule SMILES: O=C1CCC11CCC=C1
Rotational constants A, B, C (GHz): 3.00524, 1.31906, 1.20343
Dipole moment mu (Debye): 2.6514
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1123.3021
Zero-point vibrational energy (Hartree): 0.159814
Internal energy at 0 K (Hartree): -385.913854
Internal energy at 298.15 K (Hartree): -385.905731
Enthalpy at 298.15 K (Hartree): -385.904787
Free energy at 298.15 K (Hartree): -385.947201
Heat capacity at 298.15 K (cal/mol K): 30.906
Atomization energy at 0 K (kcal/mol): -1927.9391988211
Atomization energy at 298.15 K (kcal/mol): -1939.7294654221
Atomization enthalpy at 298.15 K (kcal/mol): -1950.39837344
Atomization free energy at 298.15 K (kcal/mol): -1799.609843267