Molecule SMILES: CC12CC(C1)CC21CC1
Rotational constants A, B, C (GHz): 2.40307, 1.80327, 1.37678
Dipole moment mu (Debye): 0.2037
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 1066.5441
Zero-point vibrational energy (Hartree): 0.207633
Internal energy at 0 K (Hartree): -351.14144
Internal energy at 298.15 K (Hartree): -351.133425
Enthalpy at 298.15 K (Hartree): -351.132481
Free energy at 298.15 K (Hartree): -351.17324
Heat capacity at 298.15 K (cal/mol K): 33.758
Atomization energy at 0 K (kcal/mol): -2206.74207503
Atomization energy at 298.15 K (kcal/mol): -2222.1549510881
Atomization enthalpy at 298.15 K (kcal/mol): -2235.195843126
Atomization free energy at 298.15 K (kcal/mol): -2050.9560631811