Molecule SMILES: N=C1OC(=O)NC1C#C
Rotational constants A, B, C (GHz): 2.61814, 1.48758, 1.05794
Dipole moment mu (Debye): 2.9048
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1075.1406
Zero-point vibrational energy (Hartree): 0.089255
Internal energy at 0 K (Hartree): -452.763164
Internal energy at 298.15 K (Hartree): -452.755389
Enthalpy at 298.15 K (Hartree): -452.754444
Free energy at 298.15 K (Hartree): -452.796021
Heat capacity at 298.15 K (cal/mol K): 28.524
Atomization energy at 0 K (kcal/mol): -1400.1809119881
Atomization energy at 298.15 K (kcal/mol): -1406.85635273
Atomization enthalpy at 298.15 K (kcal/mol): -1413.966657209
Atomization free energy at 298.15 K (kcal/mol): -1310.78472483