Molecule SMILES: CC1C2CCC1C=C2
Rotational constants A, B, C (GHz): 3.13184, 2.16693, 2.08218
Dipole moment mu (Debye): 0.1925
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 814.2747
Zero-point vibrational energy (Hartree): 0.180402
Internal energy at 0 K (Hartree): -311.88423
Internal energy at 298.15 K (Hartree): -311.877521
Enthalpy at 298.15 K (Hartree): -311.876577
Free energy at 298.15 K (Hartree): -311.91447
Heat capacity at 298.15 K (cal/mol K): 28.187
Atomization energy at 0 K (kcal/mol): -1949.531156002
Atomization energy at 298.15 K (kcal/mol): -1963.0972730731
Atomization enthalpy at 298.15 K (kcal/mol): -1974.359804605
Atomization free energy at 298.15 K (kcal/mol): -1815.26431029