Molecule SMILES: CNC(=O)NCCO
Rotational constants A, B, C (GHz): 5.51611, 0.89461, 0.79253
Dipole moment mu (Debye): 3.8853
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1430.537
Zero-point vibrational energy (Hartree): 0.153093
Internal energy at 0 K (Hartree): -418.289684
Internal energy at 298.15 K (Hartree): -418.279763
Enthalpy at 298.15 K (Hartree): -418.278819
Free energy at 298.15 K (Hartree): -418.325703
Heat capacity at 298.15 K (cal/mol K): 33.547
Atomization energy at 0 K (kcal/mol): -1633.397141874
Atomization energy at 298.15 K (kcal/mol): -1643.168084513
Atomization enthalpy at 298.15 K (kcal/mol): -1653.244624035
Atomization free energy at 298.15 K (kcal/mol): -1514.999371263