Molecule SMILES: C1C(=O)OC(=N1)CC#N
Rotational constants A, B, C (GHz): 5.90713, 0.90873, 0.79528
Dipole moment mu (Debye): 1.8758
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1309.5438
Zero-point vibrational energy (Hartree): 0.089222
Internal energy at 0 K (Hartree): -452.807038
Internal energy at 298.15 K (Hartree): -452.799343
Enthalpy at 298.15 K (Hartree): -452.798399
Free energy at 298.15 K (Hartree): -452.840245
Heat capacity at 298.15 K (cal/mol K): 27.076
Atomization energy at 0 K (kcal/mol): -1427.712241854
Atomization energy at 298.15 K (kcal/mol): -1434.437883316
Atomization enthalpy at 298.15 K (kcal/mol): -1441.548815304
Atomization free energy at 298.15 K (kcal/mol): -1338.5356828461