Molecule SMILES: CCC1(C)CCC1C
Rotational constants A, B, C (GHz): 2.59462, 1.54074, 1.44205
Dipole moment mu (Debye): 0.0893
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3558
Electronic spatial extent r2 (Bohr^2): 1099.1373
Zero-point vibrational energy (Hartree): 0.222766
Internal energy at 0 K (Hartree): -314.27514
Internal energy at 298.15 K (Hartree): -314.265628
Enthalpy at 298.15 K (Hartree): -314.264684
Free energy at 298.15 K (Hartree): -314.308431
Heat capacity at 298.15 K (cal/mol K): 36.656
Atomization energy at 0 K (kcal/mol): -2194.1454593641
Atomization energy at 298.15 K (kcal/mol): -2209.5068796841
Atomization enthalpy at 298.15 K (kcal/mol): -2223.141395236
Atomization free energy at 298.15 K (kcal/mol): -2035.051220067