Molecule SMILES: CC1OC1C#CC#N
Rotational constants A, B, C (GHz): 5.82981, 0.91972, 0.8378
Dipole moment mu (Debye): 4.6633
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1289.4624
Zero-point vibrational energy (Hartree): 0.094169
Internal energy at 0 K (Hartree): -361.428584
Internal energy at 298.15 K (Hartree): -361.420699
Enthalpy at 298.15 K (Hartree): -361.419755
Free energy at 298.15 K (Hartree): -361.461447
Heat capacity at 298.15 K (cal/mol K): 27.371
Atomization energy at 0 K (kcal/mol): -1379.3570258231
Atomization energy at 298.15 K (kcal/mol): -1385.964068084
Atomization enthalpy at 298.15 K (kcal/mol): -1393.075627581
Atomization free energy at 298.15 K (kcal/mol): -1292.970371829