Molecule SMILES: O=CC1C2CN2C1C#N
Rotational constants A, B, C (GHz): 2.20022, 1.73559, 1.23948
Dipole moment mu (Debye): 3.7084
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1011.0977
Zero-point vibrational energy (Hartree): 0.11216
Internal energy at 0 K (Hartree): -416.769219
Internal energy at 298.15 K (Hartree): -416.761303
Enthalpy at 298.15 K (Hartree): -416.760358
Free energy at 298.15 K (Hartree): -416.802297
Heat capacity at 298.15 K (cal/mol K): 28.504
Atomization energy at 0 K (kcal/mol): -1540.3137118321
Atomization energy at 298.15 K (kcal/mol): -1548.678406802
Atomization enthalpy at 298.15 K (kcal/mol): -1556.974703291
Atomization free energy at 298.15 K (kcal/mol): -1437.941266063