Molecule SMILES: C1CC1C12CCC1CC2
Rotational constants A, B, C (GHz): 2.94002, 1.32171, 1.13645
Dipole moment mu (Debye): 0.1451
Isotropic polarizability alpha (Bohr^3): 88.89
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1205.1003
Zero-point vibrational energy (Hartree): 0.207145
Internal energy at 0 K (Hartree): -351.11761
Internal energy at 298.15 K (Hartree): -351.109153
Enthalpy at 298.15 K (Hartree): -351.108209
Free energy at 298.15 K (Hartree): -351.151197
Heat capacity at 298.15 K (cal/mol K): 33.606
Atomization energy at 0 K (kcal/mol): -2191.7885355601
Atomization energy at 298.15 K (kcal/mol): -2206.9240526401
Atomization enthalpy at 298.15 K (kcal/mol): -2219.964944678
Atomization free energy at 298.15 K (kcal/mol): -2037.1238822941