Molecule SMILES: C1C2CC3CCC1C23
Rotational constants A, B, C (GHz): 3.15618, 2.63623, 1.90944
Dipole moment mu (Debye): 0.19
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3405
Electronic spatial extent r2 (Bohr^2): 792.4787
Zero-point vibrational energy (Hartree): 0.181081
Internal energy at 0 K (Hartree): -311.85992
Internal energy at 298.15 K (Hartree): -311.853663
Enthalpy at 298.15 K (Hartree): -311.852719
Free energy at 298.15 K (Hartree): -311.89022
Heat capacity at 298.15 K (cal/mol K): 26.227
Atomization energy at 0 K (kcal/mol): -1934.276412212
Atomization energy at 298.15 K (kcal/mol): -1948.126163351
Atomization enthalpy at 298.15 K (kcal/mol): -1959.388694883
Atomization free energy at 298.15 K (kcal/mol): -1800.04721704