Molecule SMILES: C#CC1=CC2CN3C2C13
Rotational constants A, B, C (GHz): 4.30236, 1.30182, 1.1846
Dipole moment mu (Debye): 1.5866
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1049.0957
Zero-point vibrational energy (Hartree): 0.125357
Internal energy at 0 K (Hartree): -363.533121
Internal energy at 298.15 K (Hartree): -363.526249
Enthalpy at 298.15 K (Hartree): -363.525305
Free energy at 298.15 K (Hartree): -363.564212
Heat capacity at 298.15 K (cal/mol K): 28.092
Atomization energy at 0 K (kcal/mol): -1677.4401160571
Atomization energy at 298.15 K (kcal/mol): -1687.3497381851
Atomization enthalpy at 298.15 K (kcal/mol): -1696.239658188
Atomization free energy at 298.15 K (kcal/mol): -1567.6994596101