Molecule SMILES: CC1C(C)C2CCCC12
Rotational constants A, B, C (GHz): 2.10016, 1.67749, 1.31659
Dipole moment mu (Debye): 0.1387
Isotropic polarizability alpha (Bohr^3): 90.57
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1155.3466
Zero-point vibrational energy (Hartree): 0.231521
Internal energy at 0 K (Hartree): -352.369296
Internal energy at 298.15 K (Hartree): -352.360472
Enthalpy at 298.15 K (Hartree): -352.359528
Free energy at 298.15 K (Hartree): -352.402099
Heat capacity at 298.15 K (cal/mol K): 35.853
Atomization energy at 0 K (kcal/mol): -2349.3811458201
Atomization energy at 298.15 K (kcal/mol): -2366.0634725851
Atomization enthalpy at 298.15 K (kcal/mol): -2380.290356633
Atomization free energy at 298.15 K (kcal/mol): -2180.8535637261