Molecule SMILES: OC1(CNC1C#N)C=O
Rotational constants A, B, C (GHz): 2.39769, 1.39383, 1.08911
Dipole moment mu (Debye): 5.5653
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1109.7943
Zero-point vibrational energy (Hartree): 0.111353
Internal energy at 0 K (Hartree): -453.929279
Internal energy at 298.15 K (Hartree): -453.920726
Enthalpy at 298.15 K (Hartree): -453.919781
Free energy at 298.15 K (Hartree): -453.963008
Heat capacity at 298.15 K (cal/mol K): 30.752
Atomization energy at 0 K (kcal/mol): -1504.0769496091
Atomization energy at 298.15 K (kcal/mol): -1512.0412938371
Atomization enthalpy at 298.15 K (kcal/mol): -1520.337590326
Atomization free energy at 298.15 K (kcal/mol): -1401.856988527