Molecule SMILES: CCC1C=CC2C(C)C12
Rotational constants A, B, C (GHz): 2.64791, 1.26379, 1.0975
Dipole moment mu (Debye): 0.221
Isotropic polarizability alpha (Bohr^3): 90.6
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1265.0464
Zero-point vibrational energy (Hartree): 0.20673
Internal energy at 0 K (Hartree): -351.157848
Internal energy at 298.15 K (Hartree): -351.148847
Enthalpy at 298.15 K (Hartree): -351.147902
Free energy at 298.15 K (Hartree): -351.191239
Heat capacity at 298.15 K (cal/mol K): 35.367
Atomization energy at 0 K (kcal/mol): -2217.038242702
Atomization energy at 298.15 K (kcal/mol): -2231.8323948861
Atomization enthalpy at 298.15 K (kcal/mol): -2244.872659415
Atomization free energy at 298.15 K (kcal/mol): -2062.2505976721