Molecule SMILES: C1C2C1C13OC21CC=C3
Rotational constants A, B, C (GHz): 3.94703, 1.64134, 1.51029
Dipole moment mu (Debye): 2.0693
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 914.2982
Zero-point vibrational energy (Hartree): 0.13687
Internal energy at 0 K (Hartree): -384.602926
Internal energy at 298.15 K (Hartree): -384.596469
Enthalpy at 298.15 K (Hartree): -384.595525
Free energy at 298.15 K (Hartree): -384.633214
Heat capacity at 298.15 K (cal/mol K): 27.588
Atomization energy at 0 K (kcal/mol): -1733.1717003831
Atomization energy at 298.15 K (kcal/mol): -1744.2302914901
Atomization enthalpy at 298.15 K (kcal/mol): -1753.713207498
Atomization free energy at 298.15 K (kcal/mol): -1616.2937565701