Molecule SMILES: CC1=CC2CC2C2CC12
Rotational constants A, B, C (GHz): 2.64478, 1.66438, 1.19085
Dipole moment mu (Debye): 0.3716
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1111.1313
Zero-point vibrational energy (Hartree): 0.184853
Internal energy at 0 K (Hartree): -349.952007
Internal energy at 298.15 K (Hartree): -349.944217
Enthalpy at 298.15 K (Hartree): -349.943273
Free energy at 298.15 K (Hartree): -349.983857
Heat capacity at 298.15 K (cal/mol K): 32.078
Atomization energy at 0 K (kcal/mol): -2088.213782547
Atomization energy at 298.15 K (kcal/mol): -2101.9907426421
Atomization enthalpy at 298.15 K (kcal/mol): -2113.84564267
Atomization free energy at 298.15 K (kcal/mol): -1945.8301079201