Molecule SMILES: CC1C2CC2CC11CC1
Rotational constants A, B, C (GHz): 2.40098, 1.70316, 1.2612
Dipole moment mu (Debye): 0.2574
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 1113.1429
Zero-point vibrational energy (Hartree): 0.207634
Internal energy at 0 K (Hartree): -351.148932
Internal energy at 298.15 K (Hartree): -351.140689
Enthalpy at 298.15 K (Hartree): -351.139745
Free energy at 298.15 K (Hartree): -351.181126
Heat capacity at 298.15 K (cal/mol K): 34.146
Atomization energy at 0 K (kcal/mol): -2211.443372458
Atomization energy at 298.15 K (kcal/mol): -2226.7131764641
Atomization enthalpy at 298.15 K (kcal/mol): -2239.754068502
Atomization free energy at 298.15 K (kcal/mol): -2055.9045991551