Molecule SMILES: CN(C(=O)C#C)C(=O)N
Rotational constants A, B, C (GHz): 3.24527, 1.22926, 0.8966
Dipole moment mu (Debye): 2.179
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1211.4804
Zero-point vibrational energy (Hartree): 0.110639
Internal energy at 0 K (Hartree): -453.977451
Internal energy at 298.15 K (Hartree): -453.967988
Enthalpy at 298.15 K (Hartree): -453.967043
Free energy at 298.15 K (Hartree): -454.012315
Heat capacity at 298.15 K (cal/mol K): 33.464
Atomization energy at 0 K (kcal/mol): -1534.305313157
Atomization energy at 298.15 K (kcal/mol): -1541.698624195
Atomization enthalpy at 298.15 K (kcal/mol): -1549.994920684
Atomization free energy at 298.15 K (kcal/mol): -1432.79757479