Molecule SMILES: CC1CCC2CCC12C
Rotational constants A, B, C (GHz): 2.00447, 1.72683, 1.31972
Dipole moment mu (Debye): 0.1343
Isotropic polarizability alpha (Bohr^3): 91.18
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3472
Electronic spatial extent r2 (Bohr^2): 1161.8785
Zero-point vibrational energy (Hartree): 0.230412
Internal energy at 0 K (Hartree): -352.375795
Internal energy at 298.15 K (Hartree): -352.366714
Enthalpy at 298.15 K (Hartree): -352.36577
Free energy at 298.15 K (Hartree): -352.408932
Heat capacity at 298.15 K (cal/mol K): 36.595
Atomization energy at 0 K (kcal/mol): -2353.459326811
Atomization energy at 298.15 K (kcal/mol): -2369.9803837631
Atomization enthalpy at 298.15 K (kcal/mol): -2384.207267811
Atomization free energy at 298.15 K (kcal/mol): -2185.1413327231