Molecule SMILES: C1CC23C4CC2C(C4)C13
Rotational constants A, B, C (GHz): 3.24398, 1.81545, 1.56255
Dipole moment mu (Debye): 0.1665
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0953
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 946.7552
Zero-point vibrational energy (Hartree): 0.186621
Internal energy at 0 K (Hartree): -349.886272
Internal energy at 298.15 K (Hartree): -349.879952
Enthalpy at 298.15 K (Hartree): -349.879007
Free energy at 298.15 K (Hartree): -349.916395
Heat capacity at 298.15 K (cal/mol K): 28.361
Atomization energy at 0 K (kcal/mol): -2046.9644784321
Atomization energy at 298.15 K (kcal/mol): -2061.6638767571
Atomization enthalpy at 298.15 K (kcal/mol): -2073.518149276
Atomization free energy at 298.15 K (kcal/mol): -1903.4970957621