Molecule SMILES: N=C1OCC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.08581, 1.88967, 1.04485
Dipole moment mu (Debye): 5.2734
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1054.8117
Zero-point vibrational energy (Hartree): 0.088902
Internal energy at 0 K (Hartree): -452.778098
Internal energy at 298.15 K (Hartree): -452.770294
Enthalpy at 298.15 K (Hartree): -452.76935
Free energy at 298.15 K (Hartree): -452.811665
Heat capacity at 298.15 K (cal/mol K): 27.555
Atomization energy at 0 K (kcal/mol): -1409.552131394
Atomization energy at 298.15 K (kcal/mol): -1416.209374375
Atomization enthalpy at 298.15 K (kcal/mol): -1423.320306363
Atomization free energy at 298.15 K (kcal/mol): -1320.601475626