Molecule SMILES: CN=CNC(=NC)OC
Rotational constants A, B, C (GHz): 3.05662, 0.92967, 0.81093
Dipole moment mu (Debye): 2.3724
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1520.7442
Zero-point vibrational energy (Hartree): 0.168829
Internal energy at 0 K (Hartree): -436.460981
Internal energy at 298.15 K (Hartree): -436.450112
Enthalpy at 298.15 K (Hartree): -436.449168
Free energy at 298.15 K (Hartree): -436.497687
Heat capacity at 298.15 K (cal/mol K): 37.078
Atomization energy at 0 K (kcal/mol): -1824.768561604
Atomization energy at 298.15 K (kcal/mol): -1835.722358708
Atomization enthalpy at 298.15 K (kcal/mol): -1846.984262731
Atomization free energy at 298.15 K (kcal/mol): -1690.937207138