Molecule SMILES: CC1CCC23CC12CC3
Rotational constants A, B, C (GHz): 2.61348, 1.61849, 1.28786
Dipole moment mu (Debye): 0.4283
Isotropic polarizability alpha (Bohr^3): 88.42
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1112.6586
Zero-point vibrational energy (Hartree): 0.208073
Internal energy at 0 K (Hartree): -351.138826
Internal energy at 298.15 K (Hartree): -351.130746
Enthalpy at 298.15 K (Hartree): -351.129802
Free energy at 298.15 K (Hartree): -351.170774
Heat capacity at 298.15 K (cal/mol K): 33.526
Atomization energy at 0 K (kcal/mol): -2205.101766504
Atomization energy at 298.15 K (kcal/mol): -2220.4738544771
Atomization enthalpy at 298.15 K (kcal/mol): -2233.514746515
Atomization free energy at 298.15 K (kcal/mol): -2049.4086259871