Molecule SMILES: CC1NC1(CC#C)C#C
Rotational constants A, B, C (GHz): 2.18078, 1.30905, 0.95029
Dipole moment mu (Debye): 1.5947
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1288.1694
Zero-point vibrational energy (Hartree): 0.144147
Internal energy at 0 K (Hartree): -364.719953
Internal energy at 298.15 K (Hartree): -364.710042
Enthalpy at 298.15 K (Hartree): -364.709098
Free energy at 298.15 K (Hartree): -364.75478
Heat capacity at 298.15 K (cal/mol K): 36.619
Atomization energy at 0 K (kcal/mol): -1794.336257631
Atomization energy at 298.15 K (kcal/mol): -1804.115985396
Atomization enthalpy at 298.15 K (kcal/mol): -1814.191897409
Atomization free energy at 298.15 K (kcal/mol): -1673.569013036