Molecule SMILES: OC1CCC2CCC12O
Rotational constants A, B, C (GHz): 2.03587, 1.80219, 1.38733
Dipole moment mu (Debye): 1.8078
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1057.3216
Zero-point vibrational energy (Hartree): 0.183273
Internal energy at 0 K (Hartree): -424.22855
Internal energy at 298.15 K (Hartree): -424.219965
Enthalpy at 298.15 K (Hartree): -424.219021
Free energy at 298.15 K (Hartree): -424.261328
Heat capacity at 298.15 K (cal/mol K): 34.264
Atomization energy at 0 K (kcal/mol): -1988.3952984081
Atomization energy at 298.15 K (kcal/mol): -2001.67213383
Atomization enthalpy at 298.15 K (kcal/mol): -2013.527033858
Atomization free energy at 298.15 K (kcal/mol): -1846.081904789