Molecule SMILES: CCN(C(=N)C)C(=O)C
Rotational constants A, B, C (GHz): 1.84255, 1.67549, 0.9557
Dipole moment mu (Debye): 1.442
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1288.7759
Zero-point vibrational energy (Hartree): 0.181333
Internal energy at 0 K (Hartree): -420.452699
Internal energy at 298.15 K (Hartree): -420.442447
Enthalpy at 298.15 K (Hartree): -420.441503
Free energy at 298.15 K (Hartree): -420.488311
Heat capacity at 298.15 K (cal/mol K): 37.481
Atomization energy at 0 K (kcal/mol): -1968.17570341
Atomization energy at 298.15 K (kcal/mol): -1980.4058538201
Atomization enthalpy at 298.15 K (kcal/mol): -1992.260753848
Atomization free energy at 298.15 K (kcal/mol): -1827.280480131