Molecule SMILES: C1CC1C1CC2CCC12
Rotational constants A, B, C (GHz): 3.73991, 1.05015, 0.94133
Dipole moment mu (Debye): 0.0837
Isotropic polarizability alpha (Bohr^3): 89.55
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1356.1457
Zero-point vibrational energy (Hartree): 0.207497
Internal energy at 0 K (Hartree): -351.114647
Internal energy at 298.15 K (Hartree): -351.106274
Enthalpy at 298.15 K (Hartree): -351.105329
Free energy at 298.15 K (Hartree): -351.148263
Heat capacity at 298.15 K (cal/mol K): 33.143
Atomization energy at 0 K (kcal/mol): -2189.929226393
Atomization energy at 298.15 K (kcal/mol): -2205.1174542291
Atomization enthalpy at 298.15 K (kcal/mol): -2218.157718758
Atomization free energy at 298.15 K (kcal/mol): -2035.282770888