Molecule SMILES: OC1(C#N)C2C3C1CN23
Rotational constants A, B, C (GHz): 2.97409, 1.71416, 1.37081
Dipole moment mu (Debye): 3.5997
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 928.2394
Zero-point vibrational energy (Hartree): 0.112964
Internal energy at 0 K (Hartree): -416.736236
Internal energy at 298.15 K (Hartree): -416.729049
Enthalpy at 298.15 K (Hartree): -416.728105
Free energy at 298.15 K (Hartree): -416.767658
Heat capacity at 298.15 K (cal/mol K): 28.115
Atomization energy at 0 K (kcal/mol): -1519.6165824851
Atomization energy at 298.15 K (kcal/mol): -1528.438731516
Atomization enthalpy at 298.15 K (kcal/mol): -1536.735655514
Atomization free energy at 298.15 K (kcal/mol): -1416.204981812