Molecule SMILES: C#CC1=CCOC1C#N
Rotational constants A, B, C (GHz): 2.12224, 1.67048, 1.02805
Dipole moment mu (Debye): 4.3367
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1114.4576
Zero-point vibrational energy (Hartree): 0.100048
Internal energy at 0 K (Hartree): -399.525504
Internal energy at 298.15 K (Hartree): -399.517359
Enthalpy at 298.15 K (Hartree): -399.516415
Free energy at 298.15 K (Hartree): -399.558768
Heat capacity at 298.15 K (cal/mol K): 29.399
Atomization energy at 0 K (kcal/mol): -1536.3271471551
Atomization energy at 298.15 K (kcal/mol): -1543.6602173291
Atomization enthalpy at 298.15 K (kcal/mol): -1551.364145322
Atomization free energy at 298.15 K (kcal/mol): -1441.065005865