Molecule SMILES: C1C=CC2C3OC12C=C3
Rotational constants A, B, C (GHz): 3.33764, 1.78516, 1.70601
Dipole moment mu (Debye): 1.9643
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 867.6506
Zero-point vibrational energy (Hartree): 0.137588
Internal energy at 0 K (Hartree): -384.606052
Internal energy at 298.15 K (Hartree): -384.59986
Enthalpy at 298.15 K (Hartree): -384.598916
Free energy at 298.15 K (Hartree): -384.636085
Heat capacity at 298.15 K (cal/mol K): 26.966
Atomization energy at 0 K (kcal/mol): -1735.133293517
Atomization energy at 298.15 K (kcal/mol): -1746.358174509
Atomization enthalpy at 298.15 K (kcal/mol): -1755.841090517
Atomization free energy at 298.15 K (kcal/mol): -1618.095334909