Molecule SMILES: CC1C2CC2CC=C1C
Rotational constants A, B, C (GHz): 2.32847, 1.65044, 1.09404
Dipole moment mu (Debye): 0.2862
Isotropic polarizability alpha (Bohr^3): 91.31
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1201.3736
Zero-point vibrational energy (Hartree): 0.207255
Internal energy at 0 K (Hartree): -351.170184
Internal energy at 298.15 K (Hartree): -351.161418
Enthalpy at 298.15 K (Hartree): -351.160474
Free energy at 298.15 K (Hartree): -351.203119
Heat capacity at 298.15 K (cal/mol K): 35.164
Atomization energy at 0 K (kcal/mol): -2224.7791937261
Atomization energy at 298.15 K (kcal/mol): -2239.7208105251
Atomization enthalpy at 298.15 K (kcal/mol): -2252.761702563
Atomization free energy at 298.15 K (kcal/mol): -2069.7054045921