Molecule SMILES: CCCC1=CCOC1C
Rotational constants A, B, C (GHz): 3.00484, 0.92621, 0.78454
Dipole moment mu (Debye): 1.7151
Isotropic polarizability alpha (Bohr^3): 89.2
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1572.4279
Zero-point vibrational energy (Hartree): 0.204899
Internal energy at 0 K (Hartree): -388.309501
Internal energy at 298.15 K (Hartree): -388.299411
Enthalpy at 298.15 K (Hartree): -388.298467
Free energy at 298.15 K (Hartree): -388.345358
Heat capacity at 298.15 K (cal/mol K): 36.729
Atomization energy at 0 K (kcal/mol): -2175.5260123161
Atomization energy at 298.15 K (kcal/mol): -2189.6361796901
Atomization enthalpy at 298.15 K (kcal/mol): -2202.677071728
Atomization free energy at 298.15 K (kcal/mol): -2022.029780808