Molecule SMILES: O=CC1C=CCC11CC1
Rotational constants A, B, C (GHz): 2.18278, 1.65761, 1.09872
Dipole moment mu (Debye): 2.9505
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1135.5592
Zero-point vibrational energy (Hartree): 0.159144
Internal energy at 0 K (Hartree): -385.896184
Internal energy at 298.15 K (Hartree): -385.887882
Enthalpy at 298.15 K (Hartree): -385.886937
Free energy at 298.15 K (Hartree): -385.929908
Heat capacity at 298.15 K (cal/mol K): 31.439
Atomization energy at 0 K (kcal/mol): -1916.8511147911
Atomization energy at 298.15 K (kcal/mol): -1928.529057281
Atomization enthalpy at 298.15 K (kcal/mol): -1939.19733779
Atomization free energy at 298.15 K (kcal/mol): -1788.75833013