Molecule SMILES: OC12CN3C1C2OC3=N
Rotational constants A, B, C (GHz): 4.26915, 1.45185, 1.29466
Dipole moment mu (Debye): 3.8306
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 952.0298
Zero-point vibrational energy (Hartree): 0.113718
Internal energy at 0 K (Hartree): -453.88967
Internal energy at 298.15 K (Hartree): -453.882865
Enthalpy at 298.15 K (Hartree): -453.881921
Free energy at 298.15 K (Hartree): -453.920671
Heat capacity at 298.15 K (cal/mol K): 27.248
Atomization energy at 0 K (kcal/mol): -1479.2219456281
Atomization energy at 298.15 K (kcal/mol): -1488.283175588
Atomization enthalpy at 298.15 K (kcal/mol): -1496.580099586
Atomization free energy at 298.15 K (kcal/mol): -1375.290139994