Molecule SMILES: CC1CC23CCC2CC13
Rotational constants A, B, C (GHz): 3.2961, 1.39065, 1.16708
Dipole moment mu (Debye): 0.1414
Isotropic polarizability alpha (Bohr^3): 89.12
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1165.3214
Zero-point vibrational energy (Hartree): 0.207027
Internal energy at 0 K (Hartree): -351.118925
Internal energy at 298.15 K (Hartree): -351.110624
Enthalpy at 298.15 K (Hartree): -351.10968
Free energy at 298.15 K (Hartree): -351.152004
Heat capacity at 298.15 K (cal/mol K): 33.45
Atomization energy at 0 K (kcal/mol): -2192.613709895
Atomization energy at 298.15 K (kcal/mol): -2207.8471183791
Atomization enthalpy at 298.15 K (kcal/mol): -2220.888010417
Atomization free energy at 298.15 K (kcal/mol): -2037.630282057