Molecule SMILES: CNC(=O)COC(C)=N
Rotational constants A, B, C (GHz): 3.45387, 0.81564, 0.66806
Dipole moment mu (Debye): 5.0308
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1669.4528
Zero-point vibrational energy (Hartree): 0.157354
Internal energy at 0 K (Hartree): -456.388547
Internal energy at 298.15 K (Hartree): -456.377849
Enthalpy at 298.15 K (Hartree): -456.376904
Free energy at 298.15 K (Hartree): -456.426254
Heat capacity at 298.15 K (cal/mol K): 36.103
Atomization energy at 0 K (kcal/mol): -1791.5865131931
Atomization energy at 298.15 K (kcal/mol): -1801.759061592
Atomization enthalpy at 298.15 K (kcal/mol): -1812.427342101
Atomization free energy at 298.15 K (kcal/mol): -1665.120859369