Molecule SMILES: O=CC1C(C#N)C2CN12
Rotational constants A, B, C (GHz): 2.16503, 1.85625, 1.21793
Dipole moment mu (Debye): 4.3573
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1006.4915
Zero-point vibrational energy (Hartree): 0.11202
Internal energy at 0 K (Hartree): -416.769062
Internal energy at 298.15 K (Hartree): -416.761104
Enthalpy at 298.15 K (Hartree): -416.760159
Free energy at 298.15 K (Hartree): -416.802261
Heat capacity at 298.15 K (cal/mol K): 28.545
Atomization energy at 0 K (kcal/mol): -1540.2151929191
Atomization energy at 298.15 K (kcal/mol): -1548.5535325111
Atomization enthalpy at 298.15 K (kcal/mol): -1556.849829
Atomization free energy at 298.15 K (kcal/mol): -1437.918675739