Molecule SMILES: C(COCC#N)C(=O)N
Rotational constants A, B, C (GHz): 7.08536, 0.52666, 0.49474
Dipole moment mu (Debye): 4.2414
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 2067.775
Zero-point vibrational energy (Hartree): 0.133508
Internal energy at 0 K (Hartree): -455.176801
Internal energy at 298.15 K (Hartree): -455.166213
Enthalpy at 298.15 K (Hartree): -455.165268
Free energy at 298.15 K (Hartree): -455.215402
Heat capacity at 298.15 K (cal/mol K): 34.626
Atomization energy at 0 K (kcal/mol): -1659.0566123931
Atomization energy at 298.15 K (kcal/mol): -1667.521081294
Atomization enthalpy at 298.15 K (kcal/mol): -1677.003369793
Atomization free energy at 298.15 K (kcal/mol): -1546.522913387