Molecule SMILES: NC(CCOC=O)C#N
Rotational constants A, B, C (GHz): 4.5172, 0.59148, 0.55581
Dipole moment mu (Debye): 4.1443
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1887.2789
Zero-point vibrational energy (Hartree): 0.134897
Internal energy at 0 K (Hartree): -455.168252
Internal energy at 298.15 K (Hartree): -455.158289
Enthalpy at 298.15 K (Hartree): -455.157344
Free energy at 298.15 K (Hartree): -455.205119
Heat capacity at 298.15 K (cal/mol K): 33.638
Atomization energy at 0 K (kcal/mol): -1653.692037952
Atomization energy at 298.15 K (kcal/mol): -1662.548699978
Atomization enthalpy at 298.15 K (kcal/mol): -1672.0309884771
Atomization free energy at 298.15 K (kcal/mol): -1540.07023834