Molecule SMILES: CC12C3CCC1=CCC23
Rotational constants A, B, C (GHz): 2.13415, 2.07077, 1.6127
Dipole moment mu (Debye): 0.4877
Isotropic polarizability alpha (Bohr^3): 87.99
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 988.5026
Zero-point vibrational energy (Hartree): 0.184831
Internal energy at 0 K (Hartree): -349.928051
Internal energy at 298.15 K (Hartree): -349.920514
Enthalpy at 298.15 K (Hartree): -349.919569
Free energy at 298.15 K (Hartree): -349.959415
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -2073.181176943
Atomization energy at 298.15 K (kcal/mol): -2087.1168968151
Atomization enthalpy at 298.15 K (kcal/mol): -2098.971169334
Atomization free energy at 298.15 K (kcal/mol): -1930.492532942