Molecule SMILES: CC12CC1(C)C1CCC21
Rotational constants A, B, C (GHz): 2.24531, 1.74072, 1.35051
Dipole moment mu (Debye): 0.2051
Isotropic polarizability alpha (Bohr^3): 89.39
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1105.6091
Zero-point vibrational energy (Hartree): 0.20614
Internal energy at 0 K (Hartree): -351.129752
Internal energy at 298.15 K (Hartree): -351.120951
Enthalpy at 298.15 K (Hartree): -351.120007
Free energy at 298.15 K (Hartree): -351.162565
Heat capacity at 298.15 K (cal/mol K): 35.123
Atomization energy at 0 K (kcal/mol): -2199.407749838
Atomization energy at 298.15 K (kcal/mol): -2214.3274038221
Atomization enthalpy at 298.15 K (kcal/mol): -2227.36829586
Atomization free energy at 298.15 K (kcal/mol): -2044.257404606