Molecule SMILES: CCC12CC1C(C)=CC2
Rotational constants A, B, C (GHz): 3.81355, 1.04622, 0.93478
Dipole moment mu (Debye): 0.2257
Isotropic polarizability alpha (Bohr^3): 91.83
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1385.1842
Zero-point vibrational energy (Hartree): 0.205803
Internal energy at 0 K (Hartree): -351.171495
Internal energy at 298.15 K (Hartree): -351.162209
Enthalpy at 298.15 K (Hartree): -351.161265
Free energy at 298.15 K (Hartree): -351.205179
Heat capacity at 298.15 K (cal/mol K): 36.105
Atomization energy at 0 K (kcal/mol): -2225.601858025
Atomization energy at 298.15 K (kcal/mol): -2240.2171701441
Atomization enthalpy at 298.15 K (kcal/mol): -2253.258062182
Atomization free energy at 298.15 K (kcal/mol): -2070.998073132