Molecule SMILES: C#CCNC(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.71971, 0.84492, 0.73402
Dipole moment mu (Debye): 0.2878
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1486.7266
Zero-point vibrational energy (Hartree): 0.111388
Internal energy at 0 K (Hartree): -453.976355
Internal energy at 298.15 K (Hartree): -453.966887
Enthalpy at 298.15 K (Hartree): -453.965943
Free energy at 298.15 K (Hartree): -454.011915
Heat capacity at 298.15 K (cal/mol K): 33.45
Atomization energy at 0 K (kcal/mol): -1533.617563293
Atomization energy at 298.15 K (kcal/mol): -1541.007736786
Atomization enthalpy at 298.15 K (kcal/mol): -1549.304660784
Atomization free energy at 298.15 K (kcal/mol): -1432.54657119