Molecule SMILES: COC1CN=C(O1)C#N
Rotational constants A, B, C (GHz): 3.38772, 1.11553, 0.89987
Dipole moment mu (Debye): 5.1026
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1252.1834
Zero-point vibrational energy (Hartree): 0.112571
Internal energy at 0 K (Hartree): -453.959291
Internal energy at 298.15 K (Hartree): -453.950999
Enthalpy at 298.15 K (Hartree): -453.950055
Free energy at 298.15 K (Hartree): -453.992869
Heat capacity at 298.15 K (cal/mol K): 29.142
Atomization energy at 0 K (kcal/mol): -1522.9097497171
Atomization energy at 298.15 K (kcal/mol): -1531.0378737941
Atomization enthalpy at 298.15 K (kcal/mol): -1539.3347977921
Atomization free energy at 298.15 K (kcal/mol): -1420.595034776