Molecule SMILES: CCNC(=O)NCC#C
Rotational constants A, B, C (GHz): 3.64088, 0.70307, 0.65462
Dipole moment mu (Debye): 3.5283
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1775.7344
Zero-point vibrational energy (Hartree): 0.157379
Internal energy at 0 K (Hartree): -419.211339
Internal energy at 298.15 K (Hartree): -419.200637
Enthalpy at 298.15 K (Hartree): -419.199693
Free energy at 298.15 K (Hartree): -419.249253
Heat capacity at 298.15 K (cal/mol K): 37.267
Atomization energy at 0 K (kcal/mol): -1817.062751084
Atomization energy at 298.15 K (kcal/mol): -1827.233416956
Atomization enthalpy at 298.15 K (kcal/mol): -1837.902324974
Atomization free energy at 298.15 K (kcal/mol): -1690.983015295