Molecule SMILES: CC1C2CC1(C)CC2C
Rotational constants A, B, C (GHz): 2.36653, 1.45727, 1.19708
Dipole moment mu (Debye): 0.0676
Isotropic polarizability alpha (Bohr^3): 92.41
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3602
Electronic spatial extent r2 (Bohr^2): 1225.4351
Zero-point vibrational energy (Hartree): 0.229731
Internal energy at 0 K (Hartree): -352.363746
Internal energy at 298.15 K (Hartree): -352.35446
Enthalpy at 298.15 K (Hartree): -352.353516
Free energy at 298.15 K (Hartree): -352.396754
Heat capacity at 298.15 K (cal/mol K): 37.477
Atomization energy at 0 K (kcal/mol): -2345.89847087
Atomization energy at 298.15 K (kcal/mol): -2362.2908884771
Atomization enthalpy at 298.15 K (kcal/mol): -2376.517772525
Atomization free energy at 298.15 K (kcal/mol): -2177.499528121