Molecule SMILES: C1CC23CC4CC2C4C13
Rotational constants A, B, C (GHz): 3.50231, 1.67185, 1.58005
Dipole moment mu (Debye): 0.088
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0955
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 955.0439
Zero-point vibrational energy (Hartree): 0.186477
Internal energy at 0 K (Hartree): -349.887412
Internal energy at 298.15 K (Hartree): -349.881093
Enthalpy at 298.15 K (Hartree): -349.880149
Free energy at 298.15 K (Hartree): -349.917518
Heat capacity at 298.15 K (cal/mol K): 28.435
Atomization energy at 0 K (kcal/mol): -2047.679838692
Atomization energy at 298.15 K (kcal/mol): -2062.3798645261
Atomization enthalpy at 298.15 K (kcal/mol): -2074.234764554
Atomization free energy at 298.15 K (kcal/mol): -1904.201788369