Molecule SMILES: CCNC(=N)C(=O)OC
Rotational constants A, B, C (GHz): 4.20103, 0.79842, 0.68041
Dipole moment mu (Debye): 1.6131
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1671.1144
Zero-point vibrational energy (Hartree): 0.157829
Internal energy at 0 K (Hartree): -456.386193
Internal energy at 298.15 K (Hartree): -456.375542
Enthalpy at 298.15 K (Hartree): -456.374598
Free energy at 298.15 K (Hartree): -456.423372
Heat capacity at 298.15 K (cal/mol K): 36.145
Atomization energy at 0 K (kcal/mol): -1790.109357007
Atomization energy at 298.15 K (kcal/mol): -1800.311398329
Atomization enthalpy at 298.15 K (kcal/mol): -1810.980306347
Atomization free energy at 298.15 K (kcal/mol): -1663.312378431