Molecule SMILES: CCC1(NC1C#C)C#C
Rotational constants A, B, C (GHz): 2.42677, 1.20818, 0.94937
Dipole moment mu (Debye): 1.1696
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1291.6319
Zero-point vibrational energy (Hartree): 0.144439
Internal energy at 0 K (Hartree): -364.721483
Internal energy at 298.15 K (Hartree): -364.711696
Enthalpy at 298.15 K (Hartree): -364.710752
Free energy at 298.15 K (Hartree): -364.755993
Heat capacity at 298.15 K (cal/mol K): 36.404
Atomization energy at 0 K (kcal/mol): -1795.296346401
Atomization energy at 298.15 K (kcal/mol): -1805.1538852821
Atomization enthalpy at 298.15 K (kcal/mol): -1815.229797295
Atomization free energy at 298.15 K (kcal/mol): -1674.330181453