Molecule SMILES: C1C2OC11CC=CCC21
Rotational constants A, B, C (GHz): 3.09387, 1.72837, 1.36855
Dipole moment mu (Debye): 1.9767
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 977.8025
Zero-point vibrational energy (Hartree): 0.16154
Internal energy at 0 K (Hartree): -385.829183
Internal energy at 298.15 K (Hartree): -385.82241
Enthalpy at 298.15 K (Hartree): -385.821466
Free energy at 298.15 K (Hartree): -385.860021
Heat capacity at 298.15 K (cal/mol K): 28.682
Atomization energy at 0 K (kcal/mol): -1874.8073842821
Atomization energy at 298.15 K (kcal/mol): -1887.444788033
Atomization enthalpy at 298.15 K (kcal/mol): -1898.113696051
Atomization free energy at 298.15 K (kcal/mol): -1744.903608647