Molecule SMILES: CC12NC1C(=O)C2C#C
Rotational constants A, B, C (GHz): 1.99622, 1.74454, 1.14293
Dipole moment mu (Debye): 4.1853
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1099.796
Zero-point vibrational energy (Hartree): 0.121938
Internal energy at 0 K (Hartree): -400.684671
Internal energy at 298.15 K (Hartree): -400.676106
Enthalpy at 298.15 K (Hartree): -400.675162
Free energy at 298.15 K (Hartree): -400.717844
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1635.863252244
Atomization energy at 298.15 K (kcal/mol): -1644.7098741261
Atomization enthalpy at 298.15 K (kcal/mol): -1653.599794129
Atomization free energy at 298.15 K (kcal/mol): -1527.173045863