Molecule SMILES: CC1C2C3CC(C)=C1C23
Rotational constants A, B, C (GHz): 2.20415, 2.09782, 1.33945
Dipole moment mu (Debye): 0.7012
Isotropic polarizability alpha (Bohr^3): 90.28
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1041.9846
Zero-point vibrational energy (Hartree): 0.182219
Internal energy at 0 K (Hartree): -349.865347
Internal energy at 298.15 K (Hartree): -349.857275
Enthalpy at 298.15 K (Hartree): -349.856331
Free energy at 298.15 K (Hartree): -349.897237
Heat capacity at 298.15 K (cal/mol K): 32.921
Atomization energy at 0 K (kcal/mol): -2033.833852607
Atomization energy at 298.15 K (kcal/mol): -2047.4338551641
Atomization enthalpy at 298.15 K (kcal/mol): -2059.288755192
Atomization free energy at 298.15 K (kcal/mol): -1891.4752783401