Molecule SMILES: C#CC1C2OC2C1C#N
Rotational constants A, B, C (GHz): 1.99385, 1.95658, 1.21532
Dipole moment mu (Debye): 4.9588
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1009.9032
Zero-point vibrational energy (Hartree): 0.099565
Internal energy at 0 K (Hartree): -399.477508
Internal energy at 298.15 K (Hartree): -399.469658
Enthalpy at 298.15 K (Hartree): -399.468714
Free energy at 298.15 K (Hartree): -399.510209
Heat capacity at 298.15 K (cal/mol K): 29.0
Atomization energy at 0 K (kcal/mol): -1506.2092251911
Atomization energy at 298.15 K (kcal/mol): -1513.72741052
Atomization enthalpy at 298.15 K (kcal/mol): -1521.431338513
Atomization free energy at 298.15 K (kcal/mol): -1410.593796334