Molecule SMILES: CNC(=O)NCCC#C
Rotational constants A, B, C (GHz): 6.13325, 0.62705, 0.59452
Dipole moment mu (Debye): 4.06
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1863.4157
Zero-point vibrational energy (Hartree): 0.157303
Internal energy at 0 K (Hartree): -419.212149
Internal energy at 298.15 K (Hartree): -419.201224
Enthalpy at 298.15 K (Hartree): -419.20028
Free energy at 298.15 K (Hartree): -419.249434
Heat capacity at 298.15 K (cal/mol K): 37.545
Atomization energy at 0 K (kcal/mol): -1817.571033374
Atomization energy at 298.15 K (kcal/mol): -1827.601764739
Atomization enthalpy at 298.15 K (kcal/mol): -1838.270672757
Atomization free energy at 298.15 K (kcal/mol): -1691.096594424