Molecule SMILES: C#CC1CC23CN(C2)C13
Rotational constants A, B, C (GHz): 3.6764, 1.36022, 1.21519
Dipole moment mu (Debye): 2.0317
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1061.393
Zero-point vibrational energy (Hartree): 0.14758
Internal energy at 0 K (Hartree): -364.616194
Internal energy at 298.15 K (Hartree): -364.608792
Enthalpy at 298.15 K (Hartree): -364.607848
Free energy at 298.15 K (Hartree): -364.647685
Heat capacity at 298.15 K (cal/mol K): 30.424
Atomization energy at 0 K (kcal/mol): -1729.2265513001
Atomization energy at 298.15 K (kcal/mol): -1740.5806991461
Atomization enthalpy at 298.15 K (kcal/mol): -1750.656611159
Atomization free energy at 298.15 K (kcal/mol): -1606.3659366811