Molecule SMILES: OC1CCC11CC2OC12
Rotational constants A, B, C (GHz): 2.99948, 1.38733, 1.26704
Dipole moment mu (Debye): 1.9363
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1071.5556
Zero-point vibrational energy (Hartree): 0.158577
Internal energy at 0 K (Hartree): -422.96558
Internal energy at 298.15 K (Hartree): -422.957456
Enthalpy at 298.15 K (Hartree): -422.956512
Free energy at 298.15 K (Hartree): -422.998296
Heat capacity at 298.15 K (cal/mol K): 31.653
Atomization energy at 0 K (kcal/mol): -1823.7218765921
Atomization energy at 298.15 K (kcal/mol): -1835.510888175
Atomization enthalpy at 298.15 K (kcal/mol): -1846.179796193
Atomization free energy at 298.15 K (kcal/mol): -1694.7405391871