Molecule SMILES: CC1CCC(C)C2CC12
Rotational constants A, B, C (GHz): 2.61484, 1.36393, 1.08648
Dipole moment mu (Debye): 0.2504
Isotropic polarizability alpha (Bohr^3): 91.53
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 1264.435
Zero-point vibrational energy (Hartree): 0.23115
Internal energy at 0 K (Hartree): -352.370209
Internal energy at 298.15 K (Hartree): -352.361152
Enthalpy at 298.15 K (Hartree): -352.360207
Free energy at 298.15 K (Hartree): -352.403383
Heat capacity at 298.15 K (cal/mol K): 36.606
Atomization energy at 0 K (kcal/mol): -2349.954061537
Atomization energy at 298.15 K (kcal/mol): -2366.4901787051
Atomization enthalpy at 298.15 K (kcal/mol): -2380.716435244
Atomization free energy at 298.15 K (kcal/mol): -2181.6592852821