Molecule SMILES: NC1=CC(=O)NC1C#C
Rotational constants A, B, C (GHz): 2.60785, 1.41176, 1.00551
Dipole moment mu (Debye): 5.572
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1140.1805
Zero-point vibrational energy (Hartree): 0.112982
Internal energy at 0 K (Hartree): -416.82034
Internal energy at 298.15 K (Hartree): -416.812019
Enthalpy at 298.15 K (Hartree): -416.811075
Free energy at 298.15 K (Hartree): -416.853156
Heat capacity at 298.15 K (cal/mol K): 31.768
Atomization energy at 0 K (kcal/mol): -1572.392599421
Atomization energy at 298.15 K (kcal/mol): -1580.503153246
Atomization enthalpy at 298.15 K (kcal/mol): -1588.800077244
Atomization free energy at 298.15 K (kcal/mol): -1469.855746294