Molecule SMILES: CC12CC1(C)CC=CC2
Rotational constants A, B, C (GHz): 2.28057, 1.74136, 1.19222
Dipole moment mu (Debye): 0.2308
Isotropic polarizability alpha (Bohr^3): 90.65
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1149.6774
Zero-point vibrational energy (Hartree): 0.206279
Internal energy at 0 K (Hartree): -351.171536
Internal energy at 298.15 K (Hartree): -351.162583
Enthalpy at 298.15 K (Hartree): -351.161639
Free energy at 298.15 K (Hartree): -351.204312
Heat capacity at 298.15 K (cal/mol K): 35.958
Atomization energy at 0 K (kcal/mol): -2225.627585894
Atomization energy at 298.15 K (kcal/mol): -2240.4518585101
Atomization enthalpy at 298.15 K (kcal/mol): -2253.492750548
Atomization free energy at 298.15 K (kcal/mol): -2070.4540228291