Molecule SMILES: CC1C2CC2C=C1C
Rotational constants A, B, C (GHz): 3.06925, 2.09177, 1.44044
Dipole moment mu (Debye): 0.2879
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 940.8277
Zero-point vibrational energy (Hartree): 0.17776
Internal energy at 0 K (Hartree): -311.878537
Internal energy at 298.15 K (Hartree): -311.870719
Enthalpy at 298.15 K (Hartree): -311.869775
Free energy at 298.15 K (Hartree): -311.910092
Heat capacity at 298.15 K (cal/mol K): 30.866
Atomization energy at 0 K (kcal/mol): -1945.958747265
Atomization energy at 298.15 K (kcal/mol): -1958.8289568551
Atomization enthalpy at 298.15 K (kcal/mol): -1970.091488387
Atomization free energy at 298.15 K (kcal/mol): -1812.5170758881