Molecule SMILES: CC#CC1C2C3CN1C23
Rotational constants A, B, C (GHz): 4.54414, 0.98109, 0.94476
Dipole moment mu (Debye): 1.7549
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1318.8119
Zero-point vibrational energy (Hartree): 0.147781
Internal energy at 0 K (Hartree): -364.706764
Internal energy at 298.15 K (Hartree): -364.698604
Enthalpy at 298.15 K (Hartree): -364.69766
Free energy at 298.15 K (Hartree): -364.740861
Heat capacity at 298.15 K (cal/mol K): 30.373
Atomization energy at 0 K (kcal/mol): -1786.0600414301
Atomization energy at 298.15 K (kcal/mol): -1796.9385374541
Atomization enthalpy at 298.15 K (kcal/mol): -1807.014449467
Atomization free energy at 298.15 K (kcal/mol): -1664.8347152651