Molecule SMILES: OCC1(COC1=N)C#N
Rotational constants A, B, C (GHz): 1.9729, 1.63649, 1.3067
Dipole moment mu (Debye): 4.7347
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2886
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1036.141
Zero-point vibrational energy (Hartree): 0.112607
Internal energy at 0 K (Hartree): -453.942061
Internal energy at 298.15 K (Hartree): -453.933666
Enthalpy at 298.15 K (Hartree): -453.932722
Free energy at 298.15 K (Hartree): -453.975322
Heat capacity at 298.15 K (cal/mol K): 30.27
Atomization energy at 0 K (kcal/mol): -1512.0977696471
Atomization energy at 298.15 K (kcal/mol): -1520.161260297
Atomization enthalpy at 298.15 K (kcal/mol): -1528.458184295
Atomization free energy at 298.15 K (kcal/mol): -1409.5841343531