Molecule SMILES: CNC1(COC1=N)C#C
Rotational constants A, B, C (GHz): 1.99061, 1.55598, 1.31395
Dipole moment mu (Debye): 2.518
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1089.5318
Zero-point vibrational energy (Hartree): 0.134705
Internal energy at 0 K (Hartree): -417.948462
Internal energy at 298.15 K (Hartree): -417.939332
Enthalpy at 298.15 K (Hartree): -417.938388
Free energy at 298.15 K (Hartree): -417.982262
Heat capacity at 298.15 K (cal/mol K): 33.479
Atomization energy at 0 K (kcal/mol): -1652.447687605
Atomization energy at 298.15 K (kcal/mol): -1661.827692137
Atomization enthalpy at 298.15 K (kcal/mol): -1671.310608145
Atomization free energy at 298.15 K (kcal/mol): -1537.157341562