Molecule SMILES: CC12CC(C1)C1CC2C1
Rotational constants A, B, C (GHz): 2.64882, 1.7822, 1.56732
Dipole moment mu (Debye): 0.0382
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3625
Electronic spatial extent r2 (Bohr^2): 1007.4292
Zero-point vibrational energy (Hartree): 0.210137
Internal energy at 0 K (Hartree): -351.109036
Internal energy at 298.15 K (Hartree): -351.101981
Enthalpy at 298.15 K (Hartree): -351.101037
Free energy at 298.15 K (Hartree): -351.139808
Heat capacity at 298.15 K (cal/mol K): 31.35
Atomization energy at 0 K (kcal/mol): -2186.408273394
Atomization energy at 298.15 K (kcal/mol): -2202.4235580921
Atomization enthalpy at 298.15 K (kcal/mol): -2215.46445013
Atomization free energy at 298.15 K (kcal/mol): -2029.9771822931