Molecule SMILES: CN1C(COC1=N)C#C
Rotational constants A, B, C (GHz): 2.46724, 1.51682, 1.1779
Dipole moment mu (Debye): 3.1679
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1091.621
Zero-point vibrational energy (Hartree): 0.135964
Internal energy at 0 K (Hartree): -417.988896
Internal energy at 298.15 K (Hartree): -417.980119
Enthalpy at 298.15 K (Hartree): -417.979175
Free energy at 298.15 K (Hartree): -418.022545
Heat capacity at 298.15 K (cal/mol K): 32.094
Atomization energy at 0 K (kcal/mol): -1677.8203865111
Atomization energy at 298.15 K (kcal/mol): -1687.42190172
Atomization enthalpy at 298.15 K (kcal/mol): -1696.904817728
Atomization free energy at 298.15 K (kcal/mol): -1562.435286609