Molecule SMILES: CC1CC2(CCC2)C=C1
Rotational constants A, B, C (GHz): 3.9367, 1.04191, 0.97891
Dipole moment mu (Debye): 0.1574
Isotropic polarizability alpha (Bohr^3): 92.16
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1348.4525
Zero-point vibrational energy (Hartree): 0.206895
Internal energy at 0 K (Hartree): -351.164275
Internal energy at 298.15 K (Hartree): -351.155547
Enthalpy at 298.15 K (Hartree): -351.154603
Free energy at 298.15 K (Hartree): -351.197717
Heat capacity at 298.15 K (cal/mol K): 34.49
Atomization energy at 0 K (kcal/mol): -2221.071243045
Atomization energy at 298.15 K (kcal/mol): -2236.0367051861
Atomization enthalpy at 298.15 K (kcal/mol): -2249.077597224
Atomization free energy at 298.15 K (kcal/mol): -2066.3156009741