Molecule SMILES: CC(C)NC(=O)N
Rotational constants A, B, C (GHz): 4.85105, 1.59183, 1.41258
Dipole moment mu (Debye): 3.3841
Isotropic polarizability alpha (Bohr^3): 61.44
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 918.228
Zero-point vibrational energy (Hartree): 0.147968
Internal energy at 0 K (Hartree): -343.087962
Internal energy at 298.15 K (Hartree): -343.079469
Enthalpy at 298.15 K (Hartree): -343.078525
Free energy at 298.15 K (Hartree): -343.120797
Heat capacity at 298.15 K (cal/mol K): 30.706
Atomization energy at 0 K (kcal/mol): -1547.338675087
Atomization energy at 298.15 K (kcal/mol): -1557.117147834
Atomization enthalpy at 298.15 K (kcal/mol): -1566.60131886
Atomization free energy at 298.15 K (kcal/mol): -1436.326057897