Molecule SMILES: CN=C1C(=CCO1)C#N
Rotational constants A, B, C (GHz): 2.25186, 1.54871, 0.92822
Dipole moment mu (Debye): 5.3166
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1201.6051
Zero-point vibrational energy (Hartree): 0.112711
Internal energy at 0 K (Hartree): -416.839434
Internal energy at 298.15 K (Hartree): -416.831036
Enthalpy at 298.15 K (Hartree): -416.830092
Free energy at 298.15 K (Hartree): -416.873381
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1584.374256267
Atomization energy at 298.15 K (kcal/mol): -1592.436491899
Atomization enthalpy at 298.15 K (kcal/mol): -1600.733415897
Atomization free energy at 298.15 K (kcal/mol): -1482.547115819