Molecule SMILES: C#CC(=NO)CC(=O)N
Rotational constants A, B, C (GHz): 2.85881, 1.02317, 0.76595
Dipole moment mu (Debye): 3.6485
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1389.6414
Zero-point vibrational energy (Hartree): 0.109794
Internal energy at 0 K (Hartree): -453.900016
Internal energy at 298.15 K (Hartree): -453.890371
Enthalpy at 298.15 K (Hartree): -453.889426
Free energy at 298.15 K (Hartree): -453.93625
Heat capacity at 298.15 K (cal/mol K): 34.336
Atomization energy at 0 K (kcal/mol): -1485.714153742
Atomization energy at 298.15 K (kcal/mol): -1492.993258142
Atomization enthalpy at 298.15 K (kcal/mol): -1501.289554631
Atomization free energy at 298.15 K (kcal/mol): -1385.066102705