Molecule SMILES: COC1C(OC1=N)C#N
Rotational constants A, B, C (GHz): 2.5548, 1.24504, 0.91452
Dipole moment mu (Debye): 2.8382
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1240.0316
Zero-point vibrational energy (Hartree): 0.111356
Internal energy at 0 K (Hartree): -453.929898
Internal energy at 298.15 K (Hartree): -453.921162
Enthalpy at 298.15 K (Hartree): -453.920218
Free energy at 298.15 K (Hartree): -453.964102
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1504.4653776801
Atomization energy at 298.15 K (kcal/mol): -1512.314887761
Atomization enthalpy at 298.15 K (kcal/mol): -1520.611811759
Atomization free energy at 298.15 K (kcal/mol): -1402.5434833731