Molecule SMILES: C1CC11CCC2CC1C2
Rotational constants A, B, C (GHz): 2.88489, 1.52393, 1.33626
Dipole moment mu (Debye): 0.2048
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1089.5073
Zero-point vibrational energy (Hartree): 0.209459
Internal energy at 0 K (Hartree): -351.145816
Internal energy at 298.15 K (Hartree): -351.138315
Enthalpy at 298.15 K (Hartree): -351.13737
Free energy at 298.15 K (Hartree): -351.177278
Heat capacity at 298.15 K (cal/mol K): 32.055
Atomization energy at 0 K (kcal/mol): -2209.4880544141
Atomization energy at 298.15 K (kcal/mol): -2225.2234700981
Atomization enthalpy at 298.15 K (kcal/mol): -2238.263734627
Atomization free energy at 298.15 K (kcal/mol): -2053.4899445231