Molecule SMILES: NC1(C#C)C2OC=NC12
Rotational constants A, B, C (GHz): 3.99705, 1.27922, 1.24363
Dipole moment mu (Debye): 1.7405
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1022.2317
Zero-point vibrational energy (Hartree): 0.112822
Internal energy at 0 K (Hartree): -416.752834
Internal energy at 298.15 K (Hartree): -416.745088
Enthalpy at 298.15 K (Hartree): -416.744144
Free energy at 298.15 K (Hartree): -416.784771
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1530.031976867
Atomization energy at 298.15 K (kcal/mol): -1538.5033483671
Atomization enthalpy at 298.15 K (kcal/mol): -1546.800272365
Atomization free energy at 298.15 K (kcal/mol): -1426.943543329