Molecule SMILES: CC12CC1C1CC1C=C2
Rotational constants A, B, C (GHz): 3.06044, 1.54883, 1.24741
Dipole moment mu (Debye): 0.3849
Isotropic polarizability alpha (Bohr^3): 87.73
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1087.4461
Zero-point vibrational energy (Hartree): 0.184627
Internal energy at 0 K (Hartree): -349.949655
Internal energy at 298.15 K (Hartree): -349.941892
Enthalpy at 298.15 K (Hartree): -349.940948
Free energy at 298.15 K (Hartree): -349.981282
Heat capacity at 298.15 K (cal/mol K): 32.316
Atomization energy at 0 K (kcal/mol): -2086.7378813791
Atomization energy at 298.15 K (kcal/mol): -2100.5317842171
Atomization enthalpy at 298.15 K (kcal/mol): -2112.386684245
Atomization free energy at 298.15 K (kcal/mol): -1944.2142722451