Molecule SMILES: CC12CC(C1)CC2
Rotational constants A, B, C (GHz): 4.4049, 2.67365, 2.32017
Dipole moment mu (Debye): 0.0761
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3726
Electronic spatial extent r2 (Bohr^2): 690.2392
Zero-point vibrational energy (Hartree): 0.174209
Internal energy at 0 K (Hartree): -273.786179
Internal energy at 298.15 K (Hartree): -273.779919
Enthalpy at 298.15 K (Hartree): -273.778975
Free energy at 298.15 K (Hartree): -273.815657
Heat capacity at 298.15 K (cal/mol K): 25.87
Atomization energy at 0 K (kcal/mol): -1791.851321991
Atomization energy at 298.15 K (kcal/mol): -1804.81001035
Atomization enthalpy at 298.15 K (kcal/mol): -1815.480173386
Atomization free energy at 298.15 K (kcal/mol): -1666.233432826