Molecule SMILES: N=C(OCCC=O)C#N
Rotational constants A, B, C (GHz): 5.89191, 0.59409, 0.54919
Dipole moment mu (Debye): 1.8111
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1855.9836
Zero-point vibrational energy (Hartree): 0.110296
Internal energy at 0 K (Hartree): -453.958063
Internal energy at 298.15 K (Hartree): -453.948593
Enthalpy at 298.15 K (Hartree): -453.947648
Free energy at 298.15 K (Hartree): -453.994381
Heat capacity at 298.15 K (cal/mol K): 31.391
Atomization energy at 0 K (kcal/mol): -1522.139168665
Atomization energy at 298.15 K (kcal/mol): -1529.52808714
Atomization enthalpy at 298.15 K (kcal/mol): -1537.824383629
Atomization free energy at 298.15 K (kcal/mol): -1421.543828384