Molecule SMILES: CC1(C)C=CC2CCC12
Rotational constants A, B, C (GHz): 2.69377, 1.48797, 1.27567
Dipole moment mu (Debye): 0.1207
Isotropic polarizability alpha (Bohr^3): 90.32
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1137.3505
Zero-point vibrational energy (Hartree): 0.206714
Internal energy at 0 K (Hartree): -351.164581
Internal energy at 298.15 K (Hartree): -351.155938
Enthalpy at 298.15 K (Hartree): -351.154994
Free energy at 298.15 K (Hartree): -351.197159
Heat capacity at 298.15 K (cal/mol K): 34.999
Atomization energy at 0 K (kcal/mol): -2221.263260799
Atomization energy at 298.15 K (kcal/mol): -2236.2820612051
Atomization enthalpy at 298.15 K (kcal/mol): -2249.322953243
Atomization free energy at 298.15 K (kcal/mol): -2065.9654509521