Molecule SMILES: NC1(CC#C)COC1=N
Rotational constants A, B, C (GHz): 2.69105, 1.28202, 1.11
Dipole moment mu (Debye): 1.404
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1146.1054
Zero-point vibrational energy (Hartree): 0.134895
Internal energy at 0 K (Hartree): -417.961372
Internal energy at 298.15 K (Hartree): -417.952282
Enthalpy at 298.15 K (Hartree): -417.951337
Free energy at 298.15 K (Hartree): -417.995284
Heat capacity at 298.15 K (cal/mol K): 33.691
Atomization energy at 0 K (kcal/mol): -1660.548828795
Atomization energy at 298.15 K (kcal/mol): -1669.9539336871
Atomization enthalpy at 298.15 K (kcal/mol): -1679.436222186
Atomization free energy at 298.15 K (kcal/mol): -1545.3287637601