Molecule SMILES: CC1(O)C(NC1=N)C#C
Rotational constants A, B, C (GHz): 2.35691, 1.44118, 1.22471
Dipole moment mu (Debye): 3.2388
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1099.0217
Zero-point vibrational energy (Hartree): 0.133445
Internal energy at 0 K (Hartree): -417.963963
Internal energy at 298.15 K (Hartree): -417.954548
Enthalpy at 298.15 K (Hartree): -417.953604
Free energy at 298.15 K (Hartree): -417.997798
Heat capacity at 298.15 K (cal/mol K): 35.229
Atomization energy at 0 K (kcal/mol): -1662.174704614
Atomization energy at 298.15 K (kcal/mol): -1671.3758690811
Atomization enthalpy at 298.15 K (kcal/mol): -1680.858785089
Atomization free energy at 298.15 K (kcal/mol): -1546.906321386