Molecule SMILES: CC12CCC(CC1)C=C2
Rotational constants A, B, C (GHz): 2.5373, 1.61877, 1.59887
Dipole moment mu (Debye): 0.1729
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1038.8779
Zero-point vibrational energy (Hartree): 0.20945
Internal energy at 0 K (Hartree): -351.189924
Internal energy at 298.15 K (Hartree): -351.182089
Enthalpy at 298.15 K (Hartree): -351.181144
Free energy at 298.15 K (Hartree): -351.221458
Heat capacity at 298.15 K (cal/mol K): 33.065
Atomization energy at 0 K (kcal/mol): -2237.1662213861
Atomization energy at 298.15 K (kcal/mol): -2252.6920490641
Atomization enthalpy at 298.15 K (kcal/mol): -2265.732313593
Atomization free energy at 298.15 K (kcal/mol): -2081.213292143