Molecule SMILES: CC#CC1(N)COC1=N
Rotational constants A, B, C (GHz): 2.72059, 0.99072, 0.95518
Dipole moment mu (Debye): 2.8098
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1360.4818
Zero-point vibrational energy (Hartree): 0.13476
Internal energy at 0 K (Hartree): -417.969319
Internal energy at 298.15 K (Hartree): -417.959542
Enthalpy at 298.15 K (Hartree): -417.958598
Free energy at 298.15 K (Hartree): -418.005915
Heat capacity at 298.15 K (cal/mol K): 33.964
Atomization energy at 0 K (kcal/mol): -1665.535642818
Atomization energy at 298.15 K (kcal/mol): -1674.5096490271
Atomization enthalpy at 298.15 K (kcal/mol): -1683.992565035
Atomization free energy at 298.15 K (kcal/mol): -1551.9998119391