Molecule SMILES: CC1C2CC1C=CCC2
Rotational constants A, B, C (GHz): 2.68813, 1.49797, 1.22919
Dipole moment mu (Debye): 0.31
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1148.3639
Zero-point vibrational energy (Hartree): 0.208697
Internal energy at 0 K (Hartree): -351.158484
Internal energy at 298.15 K (Hartree): -351.150325
Enthalpy at 298.15 K (Hartree): -351.149381
Free energy at 298.15 K (Hartree): -351.190584
Heat capacity at 298.15 K (cal/mol K): 33.427
Atomization energy at 0 K (kcal/mol): -2217.437338426
Atomization energy at 298.15 K (kcal/mol): -2232.7598531881
Atomization enthalpy at 298.15 K (kcal/mol): -2245.800745226
Atomization free energy at 298.15 K (kcal/mol): -2061.8395792771