Molecule SMILES: CCC1C2CC3CC1C23
Rotational constants A, B, C (GHz): 3.07047, 1.33737, 1.22197
Dipole moment mu (Debye): 0.1451
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1167.9064
Zero-point vibrational energy (Hartree): 0.207924
Internal energy at 0 K (Hartree): -351.121095
Internal energy at 298.15 K (Hartree): -351.113067
Enthalpy at 298.15 K (Hartree): -351.112123
Free energy at 298.15 K (Hartree): -351.153622
Heat capacity at 298.15 K (cal/mol K): 32.595
Atomization energy at 0 K (kcal/mol): -2193.9754044251
Atomization energy at 298.15 K (kcal/mol): -2209.3801228661
Atomization enthalpy at 298.15 K (kcal/mol): -2222.421014904
Atomization free energy at 298.15 K (kcal/mol): -2038.645591619