Molecule SMILES: CC#CC1(C)NC1C#N
Rotational constants A, B, C (GHz): 1.91891, 1.28187, 0.85668
Dipole moment mu (Debye): 4.6278
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1383.899
Zero-point vibrational energy (Hartree): 0.133727
Internal energy at 0 K (Hartree): -380.835698
Internal energy at 298.15 K (Hartree): -380.825731
Enthalpy at 298.15 K (Hartree): -380.824787
Free energy at 298.15 K (Hartree): -380.872469
Heat capacity at 298.15 K (cal/mol K): 34.543
Atomization energy at 0 K (kcal/mol): -1718.363115492
Atomization energy at 298.15 K (kcal/mol): -1727.2185225001
Atomization enthalpy at 298.15 K (kcal/mol): -1736.701438508
Atomization free energy at 298.15 K (kcal/mol): -1605.1931223601