Molecule SMILES: OC1C(OC1=N)C#N
Rotational constants A, B, C (GHz): 3.80004, 1.5677, 1.22446
Dipole moment mu (Debye): 2.7466
Isotropic polarizability alpha (Bohr^3): 57.22
HOMO energy (Hartree): -0.2947
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 922.5128
Zero-point vibrational energy (Hartree): 0.082913
Internal energy at 0 K (Hartree): -414.650609
Internal energy at 298.15 K (Hartree): -414.64302
Enthalpy at 298.15 K (Hartree): -414.642076
Free energy at 298.15 K (Hartree): -414.683238
Heat capacity at 298.15 K (cal/mol K): 26.022
Atomization energy at 0 K (kcal/mol): -1233.399687441
Atomization energy at 298.15 K (kcal/mol): -1239.302664604
Atomization enthalpy at 298.15 K (kcal/mol): -1245.821228096
Atomization free energy at 298.15 K (kcal/mol): -1152.987546636