Molecule SMILES: O=CC1(C#N)C2CNC12
Rotational constants A, B, C (GHz): 2.70582, 1.46864, 1.10484
Dipole moment mu (Debye): 6.7444
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1075.421
Zero-point vibrational energy (Hartree): 0.112488
Internal energy at 0 K (Hartree): -416.768703
Internal energy at 298.15 K (Hartree): -416.760772
Enthalpy at 298.15 K (Hartree): -416.759828
Free energy at 298.15 K (Hartree): -416.801382
Heat capacity at 298.15 K (cal/mol K): 29.171
Atomization energy at 0 K (kcal/mol): -1539.9899171881
Atomization energy at 298.15 K (kcal/mol): -1548.345199523
Atomization enthalpy at 298.15 K (kcal/mol): -1556.6421235211
Atomization free energy at 298.15 K (kcal/mol): -1437.367095328