Molecule SMILES: C1CC11CCC2CCC12
Rotational constants A, B, C (GHz): 2.84576, 1.50679, 1.21573
Dipole moment mu (Debye): 0.1506
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1134.5129
Zero-point vibrational energy (Hartree): 0.208523
Internal energy at 0 K (Hartree): -351.15057
Internal energy at 298.15 K (Hartree): -351.14263
Enthalpy at 298.15 K (Hartree): -351.141686
Free energy at 298.15 K (Hartree): -351.183053
Heat capacity at 298.15 K (cal/mol K): 32.609
Atomization energy at 0 K (kcal/mol): -2212.4712322001
Atomization energy at 298.15 K (kcal/mol): -2227.9311714331
Atomization enthalpy at 298.15 K (kcal/mol): -2240.972063471
Atomization free energy at 298.15 K (kcal/mol): -2057.113808998