Molecule SMILES: N=COC(=O)NCC#C
Rotational constants A, B, C (GHz): 4.9474, 0.69165, 0.64635
Dipole moment mu (Debye): 1.7354
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1675.6566
Zero-point vibrational energy (Hartree): 0.110704
Internal energy at 0 K (Hartree): -453.946513
Internal energy at 298.15 K (Hartree): -453.936988
Enthalpy at 298.15 K (Hartree): -453.936044
Free energy at 298.15 K (Hartree): -453.982654
Heat capacity at 298.15 K (cal/mol K): 32.563
Atomization energy at 0 K (kcal/mol): -1514.891439715
Atomization energy at 298.15 K (kcal/mol): -1522.245845195
Atomization enthalpy at 298.15 K (kcal/mol): -1530.542769193
Atomization free energy at 298.15 K (kcal/mol): -1414.185030341