Molecule SMILES: CNC(=O)C(OC)C#C
Rotational constants A, B, C (GHz): 1.84908, 1.33688, 0.9846
Dipole moment mu (Debye): 2.8875
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1304.3994
Zero-point vibrational energy (Hartree): 0.144314
Internal energy at 0 K (Hartree): -439.063428
Internal energy at 298.15 K (Hartree): -439.052789
Enthalpy at 298.15 K (Hartree): -439.051845
Free energy at 298.15 K (Hartree): -439.099914
Heat capacity at 298.15 K (cal/mol K): 36.508
Atomization energy at 0 K (kcal/mol): -1736.51820588
Atomization energy at 298.15 K (kcal/mol): -1745.839852075
Atomization enthalpy at 298.15 K (kcal/mol): -1755.915764088
Atomization free energy at 298.15 K (kcal/mol): -1616.279951372