Molecule SMILES: CC12CCC1C1CC1C2
Rotational constants A, B, C (GHz): 2.57205, 1.71474, 1.36132
Dipole moment mu (Debye): 0.2148
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1070.9289
Zero-point vibrational energy (Hartree): 0.208267
Internal energy at 0 K (Hartree): -351.150277
Internal energy at 298.15 K (Hartree): -351.142403
Enthalpy at 298.15 K (Hartree): -351.141459
Free energy at 298.15 K (Hartree): -351.181983
Heat capacity at 298.15 K (cal/mol K): 33.154
Atomization energy at 0 K (kcal/mol): -2212.2873720631
Atomization energy at 298.15 K (kcal/mol): -2227.7887268901
Atomization enthalpy at 298.15 K (kcal/mol): -2240.829618928
Atomization free energy at 298.15 K (kcal/mol): -2056.4423743681