Molecule SMILES: CCC1C2CC1C(C)=C2
Rotational constants A, B, C (GHz): 3.50397, 1.02302, 0.99578
Dipole moment mu (Debye): 0.3115
Isotropic polarizability alpha (Bohr^3): 91.71
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1373.7296
Zero-point vibrational energy (Hartree): 0.206424
Internal energy at 0 K (Hartree): -351.134338
Internal energy at 298.15 K (Hartree): -351.125417
Enthalpy at 298.15 K (Hartree): -351.124473
Free energy at 298.15 K (Hartree): -351.167759
Heat capacity at 298.15 K (cal/mol K): 35.07
Atomization energy at 0 K (kcal/mol): -2202.2855061121
Atomization energy at 298.15 K (kcal/mol): -2217.1298590161
Atomization enthalpy at 298.15 K (kcal/mol): -2230.170751054
Atomization free energy at 298.15 K (kcal/mol): -2047.516686352