Molecule SMILES: CC1C2CCC3CC2C13
Rotational constants A, B, C (GHz): 2.61484, 1.73499, 1.55746
Dipole moment mu (Debye): 0.0649
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 1019.6376
Zero-point vibrational energy (Hartree): 0.209637
Internal energy at 0 K (Hartree): -351.141858
Internal energy at 298.15 K (Hartree): -351.134433
Enthalpy at 298.15 K (Hartree): -351.133489
Free energy at 298.15 K (Hartree): -351.173102
Heat capacity at 298.15 K (cal/mol K): 31.641
Atomization energy at 0 K (kcal/mol): -2207.0043737921
Atomization energy at 298.15 K (kcal/mol): -2222.7874801601
Atomization enthalpy at 298.15 K (kcal/mol): -2235.828372198
Atomization free energy at 298.15 K (kcal/mol): -2050.869466939