Molecule SMILES: OCC1=CN=COC1=N
Rotational constants A, B, C (GHz): 2.72488, 1.49437, 0.97088
Dipole moment mu (Debye): 0.562
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1133.214
Zero-point vibrational energy (Hartree): 0.113625
Internal energy at 0 K (Hartree): -453.970414
Internal energy at 298.15 K (Hartree): -453.962447
Enthalpy at 298.15 K (Hartree): -453.961503
Free energy at 298.15 K (Hartree): -454.003291
Heat capacity at 298.15 K (cal/mol K): 29.061
Atomization energy at 0 K (kcal/mol): -1529.8895323241
Atomization energy at 298.15 K (kcal/mol): -1538.221596826
Atomization enthalpy at 298.15 K (kcal/mol): -1546.518520824
Atomization free energy at 298.15 K (kcal/mol): -1427.134933574