Molecule SMILES: NC1(CO)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.82594, 1.12193, 1.01006
Dipole moment mu (Debye): 4.6285
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1213.9784
Zero-point vibrational energy (Hartree): 0.135391
Internal energy at 0 K (Hartree): -455.12814
Internal energy at 298.15 K (Hartree): -455.118858
Enthalpy at 298.15 K (Hartree): -455.117914
Free energy at 298.15 K (Hartree): -455.162075
Heat capacity at 298.15 K (cal/mol K): 34.355
Atomization energy at 0 K (kcal/mol): -1628.521396944
Atomization energy at 298.15 K (kcal/mol): -1637.805392599
Atomization enthalpy at 298.15 K (kcal/mol): -1647.288308607
Atomization free energy at 298.15 K (kcal/mol): -1513.059740944