Molecule SMILES: COC=NCCOC=N
Rotational constants A, B, C (GHz): 2.16128, 0.99466, 0.72903
Dipole moment mu (Debye): 2.3055
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1566.14
Zero-point vibrational energy (Hartree): 0.157112
Internal energy at 0 K (Hartree): -456.328762
Internal energy at 298.15 K (Hartree): -456.318296
Enthalpy at 298.15 K (Hartree): -456.317352
Free energy at 298.15 K (Hartree): -456.366535
Heat capacity at 298.15 K (cal/mol K): 34.839
Atomization energy at 0 K (kcal/mol): -1754.070887628
Atomization energy at 298.15 K (kcal/mol): -1764.389018115
Atomization enthalpy at 298.15 K (kcal/mol): -1775.0579261331
Atomization free energy at 298.15 K (kcal/mol): -1627.646649398