Molecule SMILES: CCNC(=O)OC(C)=N
Rotational constants A, B, C (GHz): 4.36203, 0.75745, 0.71906
Dipole moment mu (Debye): 3.3173
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1667.2493
Zero-point vibrational energy (Hartree): 0.157026
Internal energy at 0 K (Hartree): -456.398328
Internal energy at 298.15 K (Hartree): -456.387724
Enthalpy at 298.15 K (Hartree): -456.38678
Free energy at 298.15 K (Hartree): -456.436439
Heat capacity at 298.15 K (cal/mol K): 36.173
Atomization energy at 0 K (kcal/mol): -1797.724178722
Atomization energy at 298.15 K (kcal/mol): -1807.955712967
Atomization enthalpy at 298.15 K (kcal/mol): -1818.624620985
Atomization free energy at 298.15 K (kcal/mol): -1671.512038534