Molecule SMILES: OC12CN3CC1(C#C)C23
Rotational constants A, B, C (GHz): 2.90744, 1.67035, 1.22476
Dipole moment mu (Debye): 1.3098
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1004.201
Zero-point vibrational energy (Hartree): 0.123378
Internal energy at 0 K (Hartree): -400.627613
Internal energy at 298.15 K (Hartree): -400.619947
Enthalpy at 298.15 K (Hartree): -400.619003
Free energy at 298.15 K (Hartree): -400.659349
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1600.058843722
Atomization energy at 298.15 K (kcal/mol): -1609.469596195
Atomization enthalpy at 298.15 K (kcal/mol): -1618.359516198
Atomization free energy at 298.15 K (kcal/mol): -1490.4669069081