Molecule SMILES: CCC1(CCC1)C
Rotational constants A, B, C (GHz): 4.21522, 1.8752, 1.75835
Dipole moment mu (Debye): 0.051
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3582
Electronic spatial extent r2 (Bohr^2): 866.4448
Zero-point vibrational energy (Hartree): 0.194489
Internal energy at 0 K (Hartree): -274.985822
Internal energy at 298.15 K (Hartree): -274.97763
Enthalpy at 298.15 K (Hartree): -274.976685
Free energy at 298.15 K (Hartree): -275.01774
Heat capacity at 298.15 K (cal/mol K): 31.128
Atomization energy at 0 K (kcal/mol): -1916.786481364
Atomization energy at 298.15 K (kcal/mol): -1930.309927823
Atomization enthalpy at 298.15 K (kcal/mol): -1942.16545536
Atomization free energy at 298.15 K (kcal/mol): -1779.328752387