Molecule SMILES: C1C2C=CC3OCC3C12
Rotational constants A, B, C (GHz): 2.74585, 1.88128, 1.38501
Dipole moment mu (Debye): 2.0258
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 971.2644
Zero-point vibrational energy (Hartree): 0.162521
Internal energy at 0 K (Hartree): -385.86827
Internal energy at 298.15 K (Hartree): -385.861331
Enthalpy at 298.15 K (Hartree): -385.860386
Free energy at 298.15 K (Hartree): -385.899558
Heat capacity at 298.15 K (cal/mol K): 28.403
Atomization energy at 0 K (kcal/mol): -1899.334828565
Atomization energy at 298.15 K (kcal/mol): -1911.8680658221
Atomization enthalpy at 298.15 K (kcal/mol): -1922.536346331
Atomization free energy at 298.15 K (kcal/mol): -1769.7134319801