Molecule SMILES: C1C2OC3C2N=COC13
Rotational constants A, B, C (GHz): 3.30535, 1.96207, 1.68546
Dipole moment mu (Debye): 1.175
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 823.248
Zero-point vibrational energy (Hartree): 0.128604
Internal energy at 0 K (Hartree): -437.872165
Internal energy at 298.15 K (Hartree): -437.866431
Enthalpy at 298.15 K (Hartree): -437.865487
Free energy at 298.15 K (Hartree): -437.902005
Heat capacity at 298.15 K (cal/mol K): 24.305
Atomization energy at 0 K (kcal/mol): -1616.841571927
Atomization energy at 298.15 K (kcal/mol): -1627.464044279
Atomization enthalpy at 298.15 K (kcal/mol): -1636.353964282
Atomization free energy at 298.15 K (kcal/mol): -1505.803854377