Molecule SMILES: C#CC1COC(=N1)C#N
Rotational constants A, B, C (GHz): 4.27609, 1.0138, 0.88536
Dipole moment mu (Debye): 4.7247
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1239.4776
Zero-point vibrational energy (Hartree): 0.088897
Internal energy at 0 K (Hartree): -415.583562
Internal energy at 298.15 K (Hartree): -415.575552
Enthalpy at 298.15 K (Hartree): -415.574608
Free energy at 298.15 K (Hartree): -415.617278
Heat capacity at 298.15 K (cal/mol K): 28.246
Atomization energy at 0 K (kcal/mol): -1424.154893333
Atomization energy at 298.15 K (kcal/mol): -1430.683496969
Atomization enthalpy at 298.15 K (kcal/mol): -1437.7944289571
Atomization free energy at 298.15 K (kcal/mol): -1335.553760078