Molecule SMILES: CC1CC11CCC=CC1
Rotational constants A, B, C (GHz): 3.21367, 1.19694, 1.02982
Dipole moment mu (Debye): 0.2296
Isotropic polarizability alpha (Bohr^3): 91.02
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1278.4652
Zero-point vibrational energy (Hartree): 0.207343
Internal energy at 0 K (Hartree): -351.167561
Internal energy at 298.15 K (Hartree): -351.158824
Enthalpy at 298.15 K (Hartree): -351.15788
Free energy at 298.15 K (Hartree): -351.200552
Heat capacity at 298.15 K (cal/mol K): 34.802
Atomization energy at 0 K (kcal/mol): -2223.133237619
Atomization energy at 298.15 K (kcal/mol): -2238.0930521791
Atomization enthalpy at 298.15 K (kcal/mol): -2251.133944217
Atomization free energy at 298.15 K (kcal/mol): -2068.0945889891