Molecule SMILES: C1C2C3CCCC1C23
Rotational constants A, B, C (GHz): 3.13331, 2.49043, 1.88441
Dipole moment mu (Debye): 0.1666
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 807.4718
Zero-point vibrational energy (Hartree): 0.181605
Internal energy at 0 K (Hartree): -311.856953
Internal energy at 298.15 K (Hartree): -311.850708
Enthalpy at 298.15 K (Hartree): -311.849764
Free energy at 298.15 K (Hartree): -311.886853
Heat capacity at 298.15 K (cal/mol K): 26.661
Atomization energy at 0 K (kcal/mol): -1932.414593009
Atomization energy at 298.15 K (kcal/mol): -1946.2718742561
Atomization enthalpy at 298.15 K (kcal/mol): -1957.534405788
Atomization free energy at 298.15 K (kcal/mol): -1797.934394237