Molecule SMILES: C1OC2C1C1=CCCC21
Rotational constants A, B, C (GHz): 3.4221, 1.5248, 1.34276
Dipole moment mu (Debye): 1.3337
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1014.011
Zero-point vibrational energy (Hartree): 0.161615
Internal energy at 0 K (Hartree): -385.843542
Internal energy at 298.15 K (Hartree): -385.836601
Enthalpy at 298.15 K (Hartree): -385.835656
Free energy at 298.15 K (Hartree): -385.874825
Heat capacity at 298.15 K (cal/mol K): 28.209
Atomization energy at 0 K (kcal/mol): -1883.8177860131
Atomization energy at 298.15 K (kcal/mol): -1896.3497682521
Atomization enthalpy at 298.15 K (kcal/mol): -1907.018048761
Atomization free energy at 298.15 K (kcal/mol): -1754.1932518831