Molecule SMILES: CC12CC(C1)C21CC1
Rotational constants A, B, C (GHz): 3.00923, 2.09108, 1.75803
Dipole moment mu (Debye): 0.2208
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3563
Electronic spatial extent r2 (Bohr^2): 878.7303
Zero-point vibrational energy (Hartree): 0.177435
Internal energy at 0 K (Hartree): -311.807703
Internal energy at 298.15 K (Hartree): -311.800286
Enthalpy at 298.15 K (Hartree): -311.799341
Free energy at 298.15 K (Hartree): -311.838739
Heat capacity at 298.15 K (cal/mol K): 30.11
Atomization energy at 0 K (kcal/mol): -1901.509774759
Atomization energy at 298.15 K (kcal/mol): -1914.6316154581
Atomization enthalpy at 298.15 K (kcal/mol): -1925.893519481
Atomization free energy at 298.15 K (kcal/mol): -1767.742426211