Molecule SMILES: C#CCCC1=CCOC1
Rotational constants A, B, C (GHz): 5.93388, 0.68285, 0.64231
Dipole moment mu (Debye): 1.2589
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1717.0399
Zero-point vibrational energy (Hartree): 0.158037
Internal energy at 0 K (Hartree): -385.859508
Internal energy at 298.15 K (Hartree): -385.850188
Enthalpy at 298.15 K (Hartree): -385.849244
Free energy at 298.15 K (Hartree): -385.894878
Heat capacity at 298.15 K (cal/mol K): 33.337
Atomization energy at 0 K (kcal/mol): -1893.8365947071
Atomization energy at 298.15 K (kcal/mol): -1904.8757330351
Atomization enthalpy at 298.15 K (kcal/mol): -1915.544641053
Atomization free energy at 298.15 K (kcal/mol): -1766.7766898601