Molecule SMILES: OC12CN3C1C2(O)C3=N
Rotational constants A, B, C (GHz): 2.73368, 1.83662, 1.32719
Dipole moment mu (Debye): 3.8457
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 937.8977
Zero-point vibrational energy (Hartree): 0.111819
Internal energy at 0 K (Hartree): -453.854085
Internal energy at 298.15 K (Hartree): -453.846506
Enthalpy at 298.15 K (Hartree): -453.845562
Free energy at 298.15 K (Hartree): -453.8857
Heat capacity at 298.15 K (cal/mol K): 29.839
Atomization energy at 0 K (kcal/mol): -1456.892037863
Atomization energy at 298.15 K (kcal/mol): -1465.467575857
Atomization enthalpy at 298.15 K (kcal/mol): -1473.764499855
Atomization free energy at 298.15 K (kcal/mol): -1353.345522755