Molecule SMILES: CCOC(=N)C(=O)C#N
Rotational constants A, B, C (GHz): 4.28608, 0.86685, 0.72757
Dipole moment mu (Debye): 3.1708
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2921
LUMO energy (Hartree): -0.1187
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1487.8537
Zero-point vibrational energy (Hartree): 0.110352
Internal energy at 0 K (Hartree): -453.962496
Internal energy at 298.15 K (Hartree): -453.953006
Enthalpy at 298.15 K (Hartree): -453.952062
Free energy at 298.15 K (Hartree): -453.997984
Heat capacity at 298.15 K (cal/mol K): 32.141
Atomization energy at 0 K (kcal/mol): -1524.920916062
Atomization energy at 298.15 K (kcal/mol): -1532.2972843571
Atomization enthalpy at 298.15 K (kcal/mol): -1540.5942083551
Atomization free energy at 298.15 K (kcal/mol): -1423.804743311