Molecule SMILES: CN=C1COC(O1)C#N
Rotational constants A, B, C (GHz): 3.10363, 1.17796, 0.99137
Dipole moment mu (Debye): 2.5875
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1197.3714
Zero-point vibrational energy (Hartree): 0.112053
Internal energy at 0 K (Hartree): -453.952886
Internal energy at 298.15 K (Hartree): -453.944331
Enthalpy at 298.15 K (Hartree): -453.943387
Free energy at 298.15 K (Hartree): -453.987189
Heat capacity at 298.15 K (cal/mol K): 29.477
Atomization energy at 0 K (kcal/mol): -1518.890554572
Atomization energy at 298.15 K (kcal/mol): -1526.853643782
Atomization enthalpy at 298.15 K (kcal/mol): -1535.15056778
Atomization free energy at 298.15 K (kcal/mol): -1417.030783656