Molecule SMILES: CC1=CCC=C(CC1)C
Rotational constants A, B, C (GHz): 2.7853, 1.18996, 0.91863
Dipole moment mu (Debye): 0.4021
Isotropic polarizability alpha (Bohr^3): 94.14
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1381.3737
Zero-point vibrational energy (Hartree): 0.206008
Internal energy at 0 K (Hartree): -351.179857
Internal energy at 298.15 K (Hartree): -351.170353
Enthalpy at 298.15 K (Hartree): -351.169409
Free energy at 298.15 K (Hartree): -351.21411
Heat capacity at 298.15 K (cal/mol K): 36.494
Atomization energy at 0 K (kcal/mol): -2230.8490882831
Atomization energy at 298.15 K (kcal/mol): -2245.3276034401
Atomization enthalpy at 298.15 K (kcal/mol): -2258.368495478
Atomization free energy at 298.15 K (kcal/mol): -2076.6023560111