Molecule SMILES: CC(=O)NCC1CN1
Rotational constants A, B, C (GHz): 5.85365, 0.92035, 0.83462
Dipole moment mu (Debye): 2.4412
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1372.3153
Zero-point vibrational energy (Hartree): 0.15358
Internal energy at 0 K (Hartree): -381.127432
Internal energy at 298.15 K (Hartree): -381.11835
Enthalpy at 298.15 K (Hartree): -381.117406
Free energy at 298.15 K (Hartree): -381.16331
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1668.258404369
Atomization energy at 298.15 K (kcal/mol): -1678.556454568
Atomization enthalpy at 298.15 K (kcal/mol): -1688.63299409
Atomization free energy at 298.15 K (kcal/mol): -1550.0281786611