Molecule SMILES: OCC1=NC=COC1=N
Rotational constants A, B, C (GHz): 2.74493, 1.52514, 0.98632
Dipole moment mu (Debye): 4.0463
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 1119.7831
Zero-point vibrational energy (Hartree): 0.11324
Internal energy at 0 K (Hartree): -453.961293
Internal energy at 298.15 K (Hartree): -453.953503
Enthalpy at 298.15 K (Hartree): -453.952558
Free energy at 298.15 K (Hartree): -453.993926
Heat capacity at 298.15 K (cal/mol K): 28.98
Atomization energy at 0 K (kcal/mol): -1524.1660227351
Atomization energy at 298.15 K (kcal/mol): -1532.6091563301
Atomization enthalpy at 298.15 K (kcal/mol): -1540.905452819
Atomization free energy at 298.15 K (kcal/mol): -1421.258311789