Molecule SMILES: COC1(COC1=N)C#N
Rotational constants A, B, C (GHz): 2.05728, 1.56663, 1.34583
Dipole moment mu (Debye): 2.9423
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1040.3049
Zero-point vibrational energy (Hartree): 0.111312
Internal energy at 0 K (Hartree): -453.928737
Internal energy at 298.15 K (Hartree): -453.919989
Enthalpy at 298.15 K (Hartree): -453.919045
Free energy at 298.15 K (Hartree): -453.962454
Heat capacity at 298.15 K (cal/mol K): 30.73
Atomization energy at 0 K (kcal/mol): -1503.7368397311
Atomization energy at 298.15 K (kcal/mol): -1511.578819704
Atomization enthalpy at 298.15 K (kcal/mol): -1519.875743702
Atomization free energy at 298.15 K (kcal/mol): -1401.509348541