Molecule SMILES: CC12C=CC3CCC1C23
Rotational constants A, B, C (GHz): 2.96989, 1.73299, 1.42627
Dipole moment mu (Debye): 0.2449
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1010.3958
Zero-point vibrational energy (Hartree): 0.185345
Internal energy at 0 K (Hartree): -349.968476
Internal energy at 298.15 K (Hartree): -349.961142
Enthalpy at 298.15 K (Hartree): -349.960197
Free energy at 298.15 K (Hartree): -349.9996
Heat capacity at 298.15 K (cal/mol K): 30.945
Atomization energy at 0 K (kcal/mol): -2098.5482282681
Atomization energy at 298.15 K (kcal/mol): -2112.6113324671
Atomization enthalpy at 298.15 K (kcal/mol): -2124.465604986
Atomization free energy at 298.15 K (kcal/mol): -1955.708982107