Molecule SMILES: CCC1C=CC2(C)CC12
Rotational constants A, B, C (GHz): 3.89506, 1.0367, 0.92466
Dipole moment mu (Debye): 0.2203
Isotropic polarizability alpha (Bohr^3): 91.53
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1392.8607
Zero-point vibrational energy (Hartree): 0.206029
Internal energy at 0 K (Hartree): -351.163929
Internal energy at 298.15 K (Hartree): -351.154732
Enthalpy at 298.15 K (Hartree): -351.153788
Free energy at 298.15 K (Hartree): -351.197506
Heat capacity at 298.15 K (cal/mol K): 35.964
Atomization energy at 0 K (kcal/mol): -2220.854124931
Atomization energy at 298.15 K (kcal/mol): -2235.5252853511
Atomization enthalpy at 298.15 K (kcal/mol): -2248.566177389
Atomization free energy at 298.15 K (kcal/mol): -2066.183196575