Molecule SMILES: C#CC1=CC2C3CN2C13
Rotational constants A, B, C (GHz): 5.09015, 1.20775, 1.09944
Dipole moment mu (Debye): 1.6771
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1096.5281
Zero-point vibrational energy (Hartree): 0.125114
Internal energy at 0 K (Hartree): -363.498435
Internal energy at 298.15 K (Hartree): -363.491618
Enthalpy at 298.15 K (Hartree): -363.490674
Free energy at 298.15 K (Hartree): -363.529487
Heat capacity at 298.15 K (cal/mol K): 27.893
Atomization energy at 0 K (kcal/mol): -1655.674338883
Atomization energy at 298.15 K (kcal/mol): -1665.6184740061
Atomization enthalpy at 298.15 K (kcal/mol): -1674.508394009
Atomization free energy at 298.15 K (kcal/mol): -1545.9092095851