Molecule SMILES: CCNC(=O)OC=N
Rotational constants A, B, C (GHz): 6.5033, 0.91641, 0.8582
Dipole moment mu (Debye): 2.3305
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1344.4066
Zero-point vibrational energy (Hartree): 0.129754
Internal energy at 0 K (Hartree): -417.107069
Internal energy at 298.15 K (Hartree): -417.098068
Enthalpy at 298.15 K (Hartree): -417.097124
Free energy at 298.15 K (Hartree): -417.142448
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1519.1472057531
Atomization energy at 298.15 K (kcal/mol): -1527.718351184
Atomization enthalpy at 298.15 K (kcal/mol): -1536.608898696
Atomization free energy at 298.15 K (kcal/mol): -1413.718791154