Molecule SMILES: CCC1=CCC2OC2C1
Rotational constants A, B, C (GHz): 3.43332, 1.10746, 0.94103
Dipole moment mu (Debye): 1.8189
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1325.6987
Zero-point vibrational energy (Hartree): 0.183371
Internal energy at 0 K (Hartree): -387.098527
Internal energy at 298.15 K (Hartree): -387.089921
Enthalpy at 298.15 K (Hartree): -387.088977
Free energy at 298.15 K (Hartree): -387.132115
Heat capacity at 298.15 K (cal/mol K): 32.982
Atomization energy at 0 K (kcal/mol): -2043.4805484641
Atomization energy at 298.15 K (kcal/mol): -2056.7448337061
Atomization enthalpy at 298.15 K (kcal/mol): -2068.599733734
Atomization free energy at 298.15 K (kcal/mol): -1901.9314608071