Molecule SMILES: CNC(=O)NCCOC
Rotational constants A, B, C (GHz): 4.35374, 0.62658, 0.56238
Dipole moment mu (Debye): 3.7062
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 2003.784
Zero-point vibrational energy (Hartree): 0.181065
Internal energy at 0 K (Hartree): -457.570813
Internal energy at 298.15 K (Hartree): -457.559524
Enthalpy at 298.15 K (Hartree): -457.55858
Free energy at 298.15 K (Hartree): -457.609276
Heat capacity at 298.15 K (cal/mol K): 37.981
Atomization energy at 0 K (kcal/mol): -1905.617448673
Atomization energy at 298.15 K (kcal/mol): -1917.196244741
Atomization enthalpy at 298.15 K (kcal/mol): -1929.051144769
Atomization free energy at 298.15 K (kcal/mol): -1766.255229881