Molecule SMILES: CC12CC(C1)CC=C2
Rotational constants A, B, C (GHz): 3.5219, 2.13578, 1.705
Dipole moment mu (Debye): 0.1782
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 858.1035
Zero-point vibrational energy (Hartree): 0.179164
Internal energy at 0 K (Hartree): -311.87538
Internal energy at 298.15 K (Hartree): -311.868437
Enthalpy at 298.15 K (Hartree): -311.867493
Free energy at 298.15 K (Hartree): -311.905747
Heat capacity at 298.15 K (cal/mol K): 29.106
Atomization energy at 0 K (kcal/mol): -1943.977701352
Atomization energy at 298.15 K (kcal/mol): -1957.396981317
Atomization enthalpy at 298.15 K (kcal/mol): -1968.659512849
Atomization free energy at 298.15 K (kcal/mol): -1809.7905492831