Molecule SMILES: NC1(COC1=N)C#C
Rotational constants A, B, C (GHz): 2.91457, 1.78889, 1.69069
Dipole moment mu (Debye): 1.1578
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 851.9398
Zero-point vibrational energy (Hartree): 0.106289
Internal energy at 0 K (Hartree): -378.667638
Internal energy at 298.15 K (Hartree): -378.65973
Enthalpy at 298.15 K (Hartree): -378.658786
Free energy at 298.15 K (Hartree): -378.699783
Heat capacity at 298.15 K (cal/mol K): 28.975
Atomization energy at 0 K (kcal/mol): -1380.418771051
Atomization energy at 298.15 K (kcal/mol): -1387.89930584
Atomization enthalpy at 298.15 K (kcal/mol): -1395.603861342
Atomization free energy at 298.15 K (kcal/mol): -1286.58797779