Molecule SMILES: CCC12CC1C1CC21C
Rotational constants A, B, C (GHz): 2.7378, 1.40657, 1.08529
Dipole moment mu (Debye): 0.5053
Isotropic polarizability alpha (Bohr^3): 89.03
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1229.9191
Zero-point vibrational energy (Hartree): 0.205075
Internal energy at 0 K (Hartree): -351.094672
Internal energy at 298.15 K (Hartree): -351.085522
Enthalpy at 298.15 K (Hartree): -351.084578
Free energy at 298.15 K (Hartree): -351.128061
Heat capacity at 298.15 K (cal/mol K): 36.328
Atomization energy at 0 K (kcal/mol): -2177.394734118
Atomization energy at 298.15 K (kcal/mol): -2192.0953874611
Atomization enthalpy at 298.15 K (kcal/mol): -2205.136279499
Atomization free energy at 298.15 K (kcal/mol): -2022.6058340701