Molecule SMILES: N=C1OCC(O1)C#N
Rotational constants A, B, C (GHz): 4.31636, 1.61201, 1.40684
Dipole moment mu (Debye): 4.5939
Isotropic polarizability alpha (Bohr^3): 56.17
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 855.271
Zero-point vibrational energy (Hartree): 0.085078
Internal energy at 0 K (Hartree): -414.678492
Internal energy at 298.15 K (Hartree): -414.671819
Enthalpy at 298.15 K (Hartree): -414.670875
Free energy at 298.15 K (Hartree): -414.710001
Heat capacity at 298.15 K (cal/mol K): 23.552
Atomization energy at 0 K (kcal/mol): -1250.896520888
Atomization energy at 298.15 K (kcal/mol): -1257.374296295
Atomization enthalpy at 298.15 K (kcal/mol): -1263.892859787
Atomization free energy at 298.15 K (kcal/mol): -1169.781570003