Molecule SMILES: CN=CNC(=N)OC
Rotational constants A, B, C (GHz): 4.10014, 1.18978, 0.9329
Dipole moment mu (Debye): 2.3255
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1244.0131
Zero-point vibrational energy (Hartree): 0.141038
Internal energy at 0 K (Hartree): -397.18187
Internal energy at 298.15 K (Hartree): -397.172536
Enthalpy at 298.15 K (Hartree): -397.171592
Free energy at 298.15 K (Hartree): -397.216982
Heat capacity at 298.15 K (cal/mol K): 31.858
Atomization energy at 0 K (kcal/mol): -1553.814567967
Atomization energy at 298.15 K (kcal/mol): -1563.065305645
Atomization enthalpy at 298.15 K (kcal/mol): -1572.548849162
Atomization free energy at 298.15 K (kcal/mol): -1441.481044332