Molecule SMILES: CC1C2CCCC(C)C12
Rotational constants A, B, C (GHz): 1.8621, 1.74673, 1.20993
Dipole moment mu (Debye): 0.1161
Isotropic polarizability alpha (Bohr^3): 91.75
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1209.1833
Zero-point vibrational energy (Hartree): 0.231523
Internal energy at 0 K (Hartree): -352.367525
Internal energy at 298.15 K (Hartree): -352.358475
Enthalpy at 298.15 K (Hartree): -352.35753
Free energy at 298.15 K (Hartree): -352.40056
Heat capacity at 298.15 K (cal/mol K): 36.475
Atomization energy at 0 K (kcal/mol): -2348.269827381
Atomization energy at 298.15 K (kcal/mol): -2364.8103371121
Atomization enthalpy at 298.15 K (kcal/mol): -2379.036593651
Atomization free energy at 298.15 K (kcal/mol): -2179.887827375