Molecule SMILES: CC1CC=C2CC3C1C23
Rotational constants A, B, C (GHz): 2.68429, 1.74549, 1.53163
Dipole moment mu (Debye): 0.7205
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 993.0177
Zero-point vibrational energy (Hartree): 0.184639
Internal energy at 0 K (Hartree): -349.895134
Internal energy at 298.15 K (Hartree): -349.887695
Enthalpy at 298.15 K (Hartree): -349.886751
Free energy at 298.15 K (Hartree): -349.926434
Heat capacity at 298.15 K (cal/mol K): 31.25
Atomization energy at 0 K (kcal/mol): -2052.52546319
Atomization energy at 298.15 K (kcal/mol): -2066.5226789441
Atomization enthalpy at 298.15 K (kcal/mol): -2078.377578972
Atomization free energy at 298.15 K (kcal/mol): -1909.796658613