Molecule SMILES: CCC1CCCC(C)=C1
Rotational constants A, B, C (GHz): 2.35666, 1.13567, 0.81527
Dipole moment mu (Debye): 0.2469
Isotropic polarizability alpha (Bohr^3): 96.69
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1530.4204
Zero-point vibrational energy (Hartree): 0.229892
Internal energy at 0 K (Hartree): -352.393024
Internal energy at 298.15 K (Hartree): -352.38319
Enthalpy at 298.15 K (Hartree): -352.382246
Free energy at 298.15 K (Hartree): -352.427582
Heat capacity at 298.15 K (cal/mol K): 37.843
Atomization energy at 0 K (kcal/mol): -2364.2706793721
Atomization energy at 298.15 K (kcal/mol): -2380.3192220471
Atomization enthalpy at 298.15 K (kcal/mol): -2394.546106095
Atomization free energy at 298.15 K (kcal/mol): -2196.844375573