Molecule SMILES: C1C2OC2C2N=COC12
Rotational constants A, B, C (GHz): 3.10885, 1.92425, 1.55419
Dipole moment mu (Debye): 2.9322
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 865.4616
Zero-point vibrational energy (Hartree): 0.1275
Internal energy at 0 K (Hartree): -437.89107
Internal energy at 298.15 K (Hartree): -437.884775
Enthalpy at 298.15 K (Hartree): -437.88383
Free energy at 298.15 K (Hartree): -437.92181
Heat capacity at 298.15 K (cal/mol K): 25.158
Atomization energy at 0 K (kcal/mol): -1628.7046295721
Atomization energy at 298.15 K (kcal/mol): -1638.975069375
Atomization enthalpy at 298.15 K (kcal/mol): -1647.864361869
Atomization free energy at 298.15 K (kcal/mol): -1518.231670122