Molecule SMILES: OC1(C#N)C2CNC12
Rotational constants A, B, C (GHz): 4.86433, 1.61247, 1.47397
Dipole moment mu (Debye): 5.7074
Isotropic polarizability alpha (Bohr^3): 62.26
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 848.5603
Zero-point vibrational energy (Hartree): 0.107944
Internal energy at 0 K (Hartree): -378.672442
Internal energy at 298.15 K (Hartree): -378.665615
Enthalpy at 298.15 K (Hartree): -378.66467
Free energy at 298.15 K (Hartree): -378.703256
Heat capacity at 298.15 K (cal/mol K): 26.176
Atomization energy at 0 K (kcal/mol): -1383.433324287
Atomization energy at 298.15 K (kcal/mol): -1391.592196305
Atomization enthalpy at 298.15 K (kcal/mol): -1399.296124298
Atomization free energy at 298.15 K (kcal/mol): -1288.767316547