Molecule SMILES: C1CC11CC2CC2C=C1
Rotational constants A, B, C (GHz): 3.47225, 1.33701, 1.12393
Dipole moment mu (Debye): 0.3336
Isotropic polarizability alpha (Bohr^3): 89.21
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1156.8773
Zero-point vibrational energy (Hartree): 0.185004
Internal energy at 0 K (Hartree): -349.944105
Internal energy at 298.15 K (Hartree): -349.93645
Enthalpy at 298.15 K (Hartree): -349.935506
Free energy at 298.15 K (Hartree): -349.976071
Heat capacity at 298.15 K (cal/mol K): 31.68
Atomization energy at 0 K (kcal/mol): -2083.255206429
Atomization energy at 298.15 K (kcal/mol): -2097.1168802391
Atomization enthalpy at 298.15 K (kcal/mol): -2108.971780267
Atomization free energy at 298.15 K (kcal/mol): -1940.9443228461