Molecule SMILES: CNCC(=O)OC=NC
Rotational constants A, B, C (GHz): 5.81117, 0.6176, 0.596
Dipole moment mu (Debye): 0.7742
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1923.1068
Zero-point vibrational energy (Hartree): 0.156746
Internal energy at 0 K (Hartree): -456.361818
Internal energy at 298.15 K (Hartree): -456.351289
Enthalpy at 298.15 K (Hartree): -456.350345
Free energy at 298.15 K (Hartree): -456.398674
Heat capacity at 298.15 K (cal/mol K): 35.709
Atomization energy at 0 K (kcal/mol): -1774.8138251321
Atomization energy at 298.15 K (kcal/mol): -1785.092422552
Atomization enthalpy at 298.15 K (kcal/mol): -1795.76133057
Atomization free energy at 298.15 K (kcal/mol): -1647.814161149