Molecule SMILES: C1CC23C1CC1C2CC31
Rotational constants A, B, C (GHz): 2.93831, 1.93769, 1.44057
Dipole moment mu (Debye): 0.1486
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0936
HOMO-LUMO gap (Hartree): 0.3493
Electronic spatial extent r2 (Bohr^2): 972.1826
Zero-point vibrational energy (Hartree): 0.185966
Internal energy at 0 K (Hartree): -349.886523
Internal energy at 298.15 K (Hartree): -349.879963
Enthalpy at 298.15 K (Hartree): -349.879019
Free energy at 298.15 K (Hartree): -349.916953
Heat capacity at 298.15 K (cal/mol K): 28.84
Atomization energy at 0 K (kcal/mol): -2047.1219831911
Atomization energy at 298.15 K (kcal/mol): -2061.6707793561
Atomization enthalpy at 298.15 K (kcal/mol): -2073.525679384
Atomization free energy at 298.15 K (kcal/mol): -1903.847245784