Molecule SMILES: O=C1CNC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.89724, 1.6626, 1.31316
Dipole moment mu (Debye): 3.2709
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0618
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1028.9333
Zero-point vibrational energy (Hartree): 0.086951
Internal energy at 0 K (Hartree): -415.559323
Internal energy at 298.15 K (Hartree): -415.55086
Enthalpy at 298.15 K (Hartree): -415.549916
Free energy at 298.15 K (Hartree): -415.59272
Heat capacity at 298.15 K (cal/mol K): 30.3
Atomization energy at 0 K (kcal/mol): -1408.944702682
Atomization energy at 298.15 K (kcal/mol): -1415.1890447411
Atomization enthalpy at 298.15 K (kcal/mol): -1422.299976729
Atomization free energy at 298.15 K (kcal/mol): -1320.143394056