Molecule SMILES: CC#CC1COC(N)=N1
Rotational constants A, B, C (GHz): 3.84562, 0.84092, 0.77501
Dipole moment mu (Debye): 1.3507
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1519.5937
Zero-point vibrational energy (Hartree): 0.136154
Internal energy at 0 K (Hartree): -418.005536
Internal energy at 298.15 K (Hartree): -417.996121
Enthalpy at 298.15 K (Hartree): -417.995177
Free energy at 298.15 K (Hartree): -418.042528
Heat capacity at 298.15 K (cal/mol K): 32.731
Atomization energy at 0 K (kcal/mol): -1688.2621362711
Atomization energy at 298.15 K (kcal/mol): -1697.4633007381
Atomization enthalpy at 298.15 K (kcal/mol): -1706.9462167461
Atomization free energy at 298.15 K (kcal/mol): -1574.9747989561