Molecule SMILES: CC(N)C(=O)OCC#N
Rotational constants A, B, C (GHz): 3.29043, 0.90388, 0.83409
Dipole moment mu (Debye): 3.4073
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1415.5227
Zero-point vibrational energy (Hartree): 0.134418
Internal energy at 0 K (Hartree): -455.179405
Internal energy at 298.15 K (Hartree): -455.169349
Enthalpy at 298.15 K (Hartree): -455.168405
Free energy at 298.15 K (Hartree): -455.216399
Heat capacity at 298.15 K (cal/mol K): 34.345
Atomization energy at 0 K (kcal/mol): -1660.690645829
Atomization energy at 298.15 K (kcal/mol): -1669.488949518
Atomization enthalpy at 298.15 K (kcal/mol): -1678.971865526
Atomization free energy at 298.15 K (kcal/mol): -1547.14853986