Molecule SMILES: CC1(CC1)C1CC=CC1
Rotational constants A, B, C (GHz): 3.13933, 1.17809, 1.14553
Dipole moment mu (Debye): 0.0956
Isotropic polarizability alpha (Bohr^3): 89.57
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1228.3209
Zero-point vibrational energy (Hartree): 0.206739
Internal energy at 0 K (Hartree): -351.159259
Internal energy at 298.15 K (Hartree): -351.150432
Enthalpy at 298.15 K (Hartree): -351.149488
Free energy at 298.15 K (Hartree): -351.192636
Heat capacity at 298.15 K (cal/mol K): 34.958
Atomization energy at 0 K (kcal/mol): -2217.9236579011
Atomization energy at 298.15 K (kcal/mol): -2232.8269966511
Atomization enthalpy at 298.15 K (kcal/mol): -2245.867888689
Atomization free energy at 298.15 K (kcal/mol): -2063.1272277451