Molecule SMILES: CCC1(C)CCC11CC1
Rotational constants A, B, C (GHz): 2.39361, 1.258, 1.15076
Dipole moment mu (Debye): 0.1219
Isotropic polarizability alpha (Bohr^3): 92.43
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 1287.5614
Zero-point vibrational energy (Hartree): 0.228045
Internal energy at 0 K (Hartree): -352.342093
Internal energy at 298.15 K (Hartree): -352.332125
Enthalpy at 298.15 K (Hartree): -352.331181
Free energy at 298.15 K (Hartree): -352.376475
Heat capacity at 298.15 K (cal/mol K): 38.922
Atomization energy at 0 K (kcal/mol): -2332.311018493
Atomization energy at 298.15 K (kcal/mol): -2348.2754749621
Atomization enthalpy at 298.15 K (kcal/mol): -2362.50235901
Atomization free energy at 298.15 K (kcal/mol): -2164.7742731101