Molecule SMILES: CC12CC1CC1CC21C
Rotational constants A, B, C (GHz): 2.11457, 1.96254, 1.32685
Dipole moment mu (Debye): 0.3316
Isotropic polarizability alpha (Bohr^3): 88.07
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1092.1037
Zero-point vibrational energy (Hartree): 0.206625
Internal energy at 0 K (Hartree): -351.146756
Internal energy at 298.15 K (Hartree): -351.138185
Enthalpy at 298.15 K (Hartree): -351.137241
Free energy at 298.15 K (Hartree): -351.179053
Heat capacity at 298.15 K (cal/mol K): 35.295
Atomization energy at 0 K (kcal/mol): -2210.077912874
Atomization energy at 298.15 K (kcal/mol): -2225.1418939281
Atomization enthalpy at 298.15 K (kcal/mol): -2238.182785966
Atomization free energy at 298.15 K (kcal/mol): -2054.6037729981