Molecule SMILES: CC1CC11C2CC1C=C2
Rotational constants A, B, C (GHz): 3.35089, 1.37445, 1.27218
Dipole moment mu (Debye): 0.2581
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1104.0325
Zero-point vibrational energy (Hartree): 0.183482
Internal energy at 0 K (Hartree): -349.905007
Internal energy at 298.15 K (Hartree): -349.897198
Enthalpy at 298.15 K (Hartree): -349.896254
Free energy at 298.15 K (Hartree): -349.936838
Heat capacity at 298.15 K (cal/mol K): 32.228
Atomization energy at 0 K (kcal/mol): -2058.7208595471
Atomization energy at 298.15 K (kcal/mol): -2072.4858969711
Atomization enthalpy at 298.15 K (kcal/mol): -2084.340796999
Atomization free energy at 298.15 K (kcal/mol): -1916.3252622491