Molecule SMILES: CC1CCCC2CC2C1
Rotational constants A, B, C (GHz): 2.44736, 1.36447, 0.96516
Dipole moment mu (Debye): 0.1852
Isotropic polarizability alpha (Bohr^3): 92.37
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 1330.0508
Zero-point vibrational energy (Hartree): 0.231907
Internal energy at 0 K (Hartree): -352.369234
Internal energy at 298.15 K (Hartree): -352.360495
Enthalpy at 298.15 K (Hartree): -352.359551
Free energy at 298.15 K (Hartree): -352.401996
Heat capacity at 298.15 K (cal/mol K): 35.785
Atomization energy at 0 K (kcal/mol): -2349.3422402621
Atomization energy at 298.15 K (kcal/mol): -2366.0779052921
Atomization enthalpy at 298.15 K (kcal/mol): -2380.30478934
Atomization free energy at 298.15 K (kcal/mol): -2180.7889302991