Molecule SMILES: CC1NC1(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.50962, 1.32897, 1.06247
Dipole moment mu (Debye): 0.4586
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1212.0258
Zero-point vibrational energy (Hartree): 0.158099
Internal energy at 0 K (Hartree): -381.982782
Internal energy at 298.15 K (Hartree): -381.973498
Enthalpy at 298.15 K (Hartree): -381.972554
Free energy at 298.15 K (Hartree): -382.016761
Heat capacity at 298.15 K (cal/mol K): 34.881
Atomization energy at 0 K (kcal/mol): -1810.317029334
Atomization energy at 298.15 K (kcal/mol): -1821.3781304771
Atomization enthalpy at 298.15 K (kcal/mol): -1832.047038495
Atomization free energy at 298.15 K (kcal/mol): -1682.024069302