Molecule SMILES: C#CC12CN3CC1CC23
Rotational constants A, B, C (GHz): 3.36694, 1.5728, 1.36414
Dipole moment mu (Debye): 1.1612
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 984.2503
Zero-point vibrational energy (Hartree): 0.14969
Internal energy at 0 K (Hartree): -364.720817
Internal energy at 298.15 K (Hartree): -364.713913
Enthalpy at 298.15 K (Hartree): -364.712969
Free energy at 298.15 K (Hartree): -364.751811
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1794.878425407
Atomization energy at 298.15 K (kcal/mol): -1806.545072735
Atomization enthalpy at 298.15 K (kcal/mol): -1816.620984748
Atomization free energy at 298.15 K (kcal/mol): -1671.705938815