Molecule SMILES: CCC1NC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.37677, 1.18024, 0.88716
Dipole moment mu (Debye): 1.3704
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1357.3937
Zero-point vibrational energy (Hartree): 0.14418
Internal energy at 0 K (Hartree): -364.718481
Internal energy at 298.15 K (Hartree): -364.708606
Enthalpy at 298.15 K (Hartree): -364.707662
Free energy at 298.15 K (Hartree): -364.753216
Heat capacity at 298.15 K (cal/mol K): 36.564
Atomization energy at 0 K (kcal/mol): -1793.412564383
Atomization energy at 298.15 K (kcal/mol): -1803.214882472
Atomization enthalpy at 298.15 K (kcal/mol): -1813.290794485
Atomization free energy at 298.15 K (kcal/mol): -1672.58758896