Molecule SMILES: C1OC11C2C3C1N=CN23
Rotational constants A, B, C (GHz): 3.57753, 1.78439, 1.57471
Dipole moment mu (Debye): 3.0461
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 855.0432
Zero-point vibrational energy (Hartree): 0.11416
Internal energy at 0 K (Hartree): -416.729017
Internal energy at 298.15 K (Hartree): -416.722858
Enthalpy at 298.15 K (Hartree): -416.721914
Free energy at 298.15 K (Hartree): -416.759375
Heat capacity at 298.15 K (cal/mol K): 25.09
Atomization energy at 0 K (kcal/mol): -1515.0865950141
Atomization energy at 298.15 K (kcal/mol): -1524.5538232971
Atomization enthalpy at 298.15 K (kcal/mol): -1532.850747295
Atomization free energy at 298.15 K (kcal/mol): -1411.0073247651