Molecule SMILES: CC1(CCC=CC=C1)C
Rotational constants A, B, C (GHz): 2.49311, 1.42365, 1.14433
Dipole moment mu (Debye): 0.5465
Isotropic polarizability alpha (Bohr^3): 94.76
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1208.853
Zero-point vibrational energy (Hartree): 0.20692
Internal energy at 0 K (Hartree): -351.178125
Internal energy at 298.15 K (Hartree): -351.169078
Enthalpy at 298.15 K (Hartree): -351.168134
Free energy at 298.15 K (Hartree): -351.21156
Heat capacity at 298.15 K (cal/mol K): 36.092
Atomization energy at 0 K (kcal/mol): -2229.7622426951
Atomization energy at 298.15 K (kcal/mol): -2244.5275294651
Atomization enthalpy at 298.15 K (kcal/mol): -2257.568421503
Atomization free energy at 298.15 K (kcal/mol): -2075.0022080611