Molecule SMILES: O=C1NC2C(O1)C2C#C
Rotational constants A, B, C (GHz): 2.59186, 1.71846, 1.35969
Dipole moment mu (Debye): 4.4854
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 946.3361
Zero-point vibrational energy (Hartree): 0.101185
Internal energy at 0 K (Hartree): -436.677298
Internal energy at 298.15 K (Hartree): -436.669948
Enthalpy at 298.15 K (Hartree): -436.669003
Free energy at 298.15 K (Hartree): -436.70926
Heat capacity at 298.15 K (cal/mol K): 28.173
Atomization energy at 0 K (kcal/mol): -1494.903395538
Atomization energy at 298.15 K (kcal/mol): -1502.734707858
Atomization enthalpy at 298.15 K (kcal/mol): -1510.438008342
Atomization free energy at 298.15 K (kcal/mol): -1398.568213858