Molecule SMILES: CC(=N)OC1=CN=CO1
Rotational constants A, B, C (GHz): 4.90522, 1.01284, 0.9731
Dipole moment mu (Debye): 3.6421
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1229.8615
Zero-point vibrational energy (Hartree): 0.112663
Internal energy at 0 K (Hartree): -453.97462
Internal energy at 298.15 K (Hartree): -453.966554
Enthalpy at 298.15 K (Hartree): -453.96561
Free energy at 298.15 K (Hartree): -454.008363
Heat capacity at 298.15 K (cal/mol K): 28.621
Atomization energy at 0 K (kcal/mol): -1532.5288351781
Atomization energy at 298.15 K (kcal/mol): -1540.798776289
Atomization enthalpy at 298.15 K (kcal/mol): -1549.095700287
Atomization free energy at 298.15 K (kcal/mol): -1430.317659222