Molecule SMILES: CC1=CC2(C)CCC1C2
Rotational constants A, B, C (GHz): 2.68992, 1.50154, 1.25932
Dipole moment mu (Debye): 0.3095
Isotropic polarizability alpha (Bohr^3): 90.67
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1148.4636
Zero-point vibrational energy (Hartree): 0.207523
Internal energy at 0 K (Hartree): -351.185372
Internal energy at 298.15 K (Hartree): -351.176923
Enthalpy at 298.15 K (Hartree): -351.175978
Free energy at 298.15 K (Hartree): -351.217623
Heat capacity at 298.15 K (cal/mol K): 34.551
Atomization energy at 0 K (kcal/mol): -2234.309800418
Atomization energy at 298.15 K (kcal/mol): -2249.4503375701
Atomization enthalpy at 298.15 K (kcal/mol): -2262.490602099
Atomization free energy at 298.15 K (kcal/mol): -2078.8067951281