Molecule SMILES: CC1NC1C(C#C)C#C
Rotational constants A, B, C (GHz): 2.14815, 1.31358, 0.89335
Dipole moment mu (Debye): 1.6237
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1317.7311
Zero-point vibrational energy (Hartree): 0.144519
Internal energy at 0 K (Hartree): -364.711562
Internal energy at 298.15 K (Hartree): -364.701709
Enthalpy at 298.15 K (Hartree): -364.700765
Free energy at 298.15 K (Hartree): -364.746623
Heat capacity at 298.15 K (cal/mol K): 36.17
Atomization energy at 0 K (kcal/mol): -1789.070829612
Atomization energy at 298.15 K (kcal/mol): -1798.886952899
Atomization enthalpy at 298.15 K (kcal/mol): -1808.962864912
Atomization free energy at 298.15 K (kcal/mol): -1668.450422123