Molecule SMILES: CC1CC2(C)C=CCC12
Rotational constants A, B, C (GHz): 2.22086, 1.73762, 1.28652
Dipole moment mu (Debye): 0.1509
Isotropic polarizability alpha (Bohr^3): 89.88
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1126.2458
Zero-point vibrational energy (Hartree): 0.206775
Internal energy at 0 K (Hartree): -351.168241
Internal energy at 298.15 K (Hartree): -351.159552
Enthalpy at 298.15 K (Hartree): -351.158608
Free energy at 298.15 K (Hartree): -351.201138
Heat capacity at 298.15 K (cal/mol K): 34.91
Atomization energy at 0 K (kcal/mol): -2223.5599437391
Atomization energy at 298.15 K (kcal/mol): -2238.5498787311
Atomization enthalpy at 298.15 K (kcal/mol): -2251.590770769
Atomization free energy at 298.15 K (kcal/mol): -2068.4623092631