Molecule SMILES: C1CC23C1C1C2CCC31
Rotational constants A, B, C (GHz): 3.6762, 1.51263, 1.44279
Dipole moment mu (Debye): 0.2538
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1013.1981
Zero-point vibrational energy (Hartree): 0.185565
Internal energy at 0 K (Hartree): -349.858487
Internal energy at 298.15 K (Hartree): -349.851812
Enthalpy at 298.15 K (Hartree): -349.850868
Free energy at 298.15 K (Hartree): -349.889034
Heat capacity at 298.15 K (cal/mol K): 29.132
Atomization energy at 0 K (kcal/mol): -2029.5291408671
Atomization energy at 298.15 K (kcal/mol): -2044.0057734971
Atomization enthalpy at 298.15 K (kcal/mol): -2055.860673525
Atomization free energy at 298.15 K (kcal/mol): -1886.327822013