Molecule SMILES: C1CC1C12CC(C1)C=C2
Rotational constants A, B, C (GHz): 3.72449, 1.27707, 1.18048
Dipole moment mu (Debye): 0.1399
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1138.6283
Zero-point vibrational energy (Hartree): 0.184428
Internal energy at 0 K (Hartree): -349.907023
Internal energy at 298.15 K (Hartree): -349.8995
Enthalpy at 298.15 K (Hartree): -349.898556
Free energy at 298.15 K (Hartree): -349.939028
Heat capacity at 298.15 K (cal/mol K): 31.299
Atomization energy at 0 K (kcal/mol): -2059.985917691
Atomization energy at 298.15 K (kcal/mol): -2073.9304226891
Atomization enthalpy at 298.15 K (kcal/mol): -2085.785322717
Atomization free energy at 298.15 K (kcal/mol): -1917.6995069591