Molecule SMILES: CCC1CC2CC2C=C1
Rotational constants A, B, C (GHz): 3.7899, 1.03109, 0.87948
Dipole moment mu (Debye): 0.3211
Isotropic polarizability alpha (Bohr^3): 91.78
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1413.6752
Zero-point vibrational energy (Hartree): 0.207607
Internal energy at 0 K (Hartree): -351.162737
Internal energy at 298.15 K (Hartree): -351.153981
Enthalpy at 298.15 K (Hartree): -351.153037
Free energy at 298.15 K (Hartree): -351.196144
Heat capacity at 298.15 K (cal/mol K): 34.544
Atomization energy at 0 K (kcal/mol): -2220.106134203
Atomization energy at 298.15 K (kcal/mol): -2235.0540260921
Atomization enthalpy at 298.15 K (kcal/mol): -2248.09491813
Atomization free energy at 298.15 K (kcal/mol): -2065.3285293171