Molecule SMILES: C1CN(C1)CC(=O)N
Rotational constants A, B, C (GHz): 5.16646, 1.13026, 1.06879
Dipole moment mu (Debye): 3.8714
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1142.168
Zero-point vibrational energy (Hartree): 0.15447
Internal energy at 0 K (Hartree): -381.130566
Internal energy at 298.15 K (Hartree): -381.122251
Enthalpy at 298.15 K (Hartree): -381.121307
Free energy at 298.15 K (Hartree): -381.163964
Heat capacity at 298.15 K (cal/mol K): 30.209
Atomization energy at 0 K (kcal/mol): -1670.225017575
Atomization energy at 298.15 K (kcal/mol): -1681.004367177
Atomization enthalpy at 298.15 K (kcal/mol): -1691.080906699
Atomization free energy at 298.15 K (kcal/mol): -1550.438569547