Molecule SMILES: CC1CC11C2CC1CC2
Rotational constants A, B, C (GHz): 3.15882, 1.329, 1.24082
Dipole moment mu (Debye): 0.1384
Isotropic polarizability alpha (Bohr^3): 89.66
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3508
Electronic spatial extent r2 (Bohr^2): 1161.4977
Zero-point vibrational energy (Hartree): 0.207966
Internal energy at 0 K (Hartree): -351.136692
Internal energy at 298.15 K (Hartree): -351.12858
Enthalpy at 298.15 K (Hartree): -351.127636
Free energy at 298.15 K (Hartree): -351.168869
Heat capacity at 298.15 K (cal/mol K): 33.33
Atomization energy at 0 K (kcal/mol): -2203.762662298
Atomization energy at 298.15 K (kcal/mol): -2219.1146699831
Atomization enthalpy at 298.15 K (kcal/mol): -2232.155562021
Atomization free energy at 298.15 K (kcal/mol): -2048.213221342