Molecule SMILES: CC12CCC3C(CC1)C23
Rotational constants A, B, C (GHz): 2.32656, 1.87723, 1.52184
Dipole moment mu (Debye): 0.1111
Isotropic polarizability alpha (Bohr^3): 87.0
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 1029.0547
Zero-point vibrational energy (Hartree): 0.209442
Internal energy at 0 K (Hartree): -351.176936
Internal energy at 298.15 K (Hartree): -351.169302
Enthalpy at 298.15 K (Hartree): -351.168358
Free energy at 298.15 K (Hartree): -351.208501
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -2229.0161344941
Atomization energy at 298.15 K (kcal/mol): -2244.6680914811
Atomization enthalpy at 298.15 K (kcal/mol): -2257.708983519
Atomization free energy at 298.15 K (kcal/mol): -2073.0826580301