Molecule SMILES: NC(=O)NCC(O)C#C
Rotational constants A, B, C (GHz): 4.05831, 0.74051, 0.63995
Dipole moment mu (Debye): 2.7392
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1662.8676
Zero-point vibrational energy (Hartree): 0.13413
Internal energy at 0 K (Hartree): -455.14233
Internal energy at 298.15 K (Hartree): -455.132147
Enthalpy at 298.15 K (Hartree): -455.131203
Free energy at 298.15 K (Hartree): -455.178723
Heat capacity at 298.15 K (cal/mol K): 36.423
Atomization energy at 0 K (kcal/mol): -1637.425749654
Atomization energy at 298.15 K (kcal/mol): -1646.1443597
Atomization enthalpy at 298.15 K (kcal/mol): -1655.627275708
Atomization free energy at 298.15 K (kcal/mol): -1523.506510776