Molecule SMILES: O=CN1CC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.04781, 0.97221, 0.8896
Dipole moment mu (Debye): 2.8865
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1247.3939
Zero-point vibrational energy (Hartree): 0.112969
Internal energy at 0 K (Hartree): -416.803449
Internal energy at 298.15 K (Hartree): -416.795596
Enthalpy at 298.15 K (Hartree): -416.794652
Free energy at 298.15 K (Hartree): -416.836381
Heat capacity at 298.15 K (cal/mol K): 28.576
Atomization energy at 0 K (kcal/mol): -1561.793344902
Atomization energy at 298.15 K (kcal/mol): -1570.1975729391
Atomization enthalpy at 298.15 K (kcal/mol): -1578.494496937
Atomization free energy at 298.15 K (kcal/mol): -1459.329282819