Molecule SMILES: CC1C2C(C)=CCC12C
Rotational constants A, B, C (GHz): 2.29395, 1.41579, 1.23822
Dipole moment mu (Debye): 0.1924
Isotropic polarizability alpha (Bohr^3): 91.74
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1210.0615
Zero-point vibrational energy (Hartree): 0.205202
Internal energy at 0 K (Hartree): -351.173004
Internal energy at 298.15 K (Hartree): -351.163529
Enthalpy at 298.15 K (Hartree): -351.162584
Free energy at 298.15 K (Hartree): -351.206418
Heat capacity at 298.15 K (cal/mol K): 36.899
Atomization energy at 0 K (kcal/mol): -2226.548769106
Atomization energy at 298.15 K (kcal/mol): -2241.0454820241
Atomization enthalpy at 298.15 K (kcal/mol): -2254.085746553
Atomization free energy at 298.15 K (kcal/mol): -2071.775556783