Molecule SMILES: CCC1C2CCCC12
Rotational constants A, B, C (GHz): 3.32802, 1.51369, 1.4412
Dipole moment mu (Debye): 0.149
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1037.7346
Zero-point vibrational energy (Hartree): 0.202593
Internal energy at 0 K (Hartree): -313.076844
Internal energy at 298.15 K (Hartree): -313.068708
Enthalpy at 298.15 K (Hartree): -313.067764
Free energy at 298.15 K (Hartree): -313.109527
Heat capacity at 298.15 K (cal/mol K): 31.304
Atomization energy at 0 K (kcal/mol): -2070.055554614
Atomization energy at 298.15 K (kcal/mol): -2084.5033218301
Atomization enthalpy at 298.15 K (kcal/mol): -2096.951845372
Atomization free energy at 298.15 K (kcal/mol): -1923.9507516171