Molecule SMILES: CC1C(C#CC#C)N1C
Rotational constants A, B, C (GHz): 3.35477, 0.81127, 0.77256
Dipole moment mu (Debye): 1.1024
Isotropic polarizability alpha (Bohr^3): 97.5
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1545.2261
Zero-point vibrational energy (Hartree): 0.144573
Internal energy at 0 K (Hartree): -364.729581
Internal energy at 298.15 K (Hartree): -364.719656
Enthalpy at 298.15 K (Hartree): -364.718712
Free energy at 298.15 K (Hartree): -364.764565
Heat capacity at 298.15 K (cal/mol K): 36.04
Atomization energy at 0 K (kcal/mol): -1800.3779142831
Atomization energy at 298.15 K (kcal/mol): -1810.1488569221
Atomization enthalpy at 298.15 K (kcal/mol): -1820.224768935
Atomization free energy at 298.15 K (kcal/mol): -1679.7091886011