Molecule SMILES: C1OC11CC2CCC12
Rotational constants A, B, C (GHz): 4.21202, 1.78169, 1.53863
Dipole moment mu (Debye): 1.8143
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 877.0881
Zero-point vibrational energy (Hartree): 0.154442
Internal energy at 0 K (Hartree): -347.754581
Internal energy at 298.15 K (Hartree): -347.747679
Enthalpy at 298.15 K (Hartree): -347.746735
Free energy at 298.15 K (Hartree): -347.785879
Heat capacity at 298.15 K (cal/mol K): 27.149
Atomization energy at 0 K (kcal/mol): -1731.842008812
Atomization energy at 298.15 K (kcal/mol): -1743.509283649
Atomization enthalpy at 298.15 K (kcal/mol): -1753.585823171
Atomization free energy at 298.15 K (kcal/mol): -1611.354005722