Molecule SMILES: CCC1=CCC2(C1)CC2
Rotational constants A, B, C (GHz): 3.5709, 0.96892, 0.85924
Dipole moment mu (Debye): 0.3112
Isotropic polarizability alpha (Bohr^3): 92.57
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1473.0187
Zero-point vibrational energy (Hartree): 0.206152
Internal energy at 0 K (Hartree): -351.166094
Internal energy at 298.15 K (Hartree): -351.156882
Enthalpy at 298.15 K (Hartree): -351.155937
Free energy at 298.15 K (Hartree): -351.200661
Heat capacity at 298.15 K (cal/mol K): 35.448
Atomization energy at 0 K (kcal/mol): -2222.212681916
Atomization energy at 298.15 K (kcal/mol): -2236.8744297011
Atomization enthalpy at 298.15 K (kcal/mol): -2249.91469423
Atomization free energy at 298.15 K (kcal/mol): -2068.1629874701