Molecule SMILES: NC(C#C)C(=O)NC=O
Rotational constants A, B, C (GHz): 2.81878, 1.09904, 0.81271
Dipole moment mu (Debye): 4.5671
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1329.8436
Zero-point vibrational energy (Hartree): 0.110553
Internal energy at 0 K (Hartree): -453.944216
Internal energy at 298.15 K (Hartree): -453.934643
Enthalpy at 298.15 K (Hartree): -453.933699
Free energy at 298.15 K (Hartree): -453.97946
Heat capacity at 298.15 K (cal/mol K): 33.339
Atomization energy at 0 K (kcal/mol): -1513.450051542
Atomization energy at 298.15 K (kcal/mol): -1520.77433659
Atomization enthalpy at 298.15 K (kcal/mol): -1529.071260588
Atomization free energy at 298.15 K (kcal/mol): -1412.180766595