Molecule SMILES: C#CC12C=CC3CN1C23
Rotational constants A, B, C (GHz): 3.86861, 1.52242, 1.27256
Dipole moment mu (Debye): 1.9351
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 984.3749
Zero-point vibrational energy (Hartree): 0.124785
Internal energy at 0 K (Hartree): -363.525644
Internal energy at 298.15 K (Hartree): -363.518731
Enthalpy at 298.15 K (Hartree): -363.517787
Free energy at 298.15 K (Hartree): -363.556577
Heat capacity at 298.15 K (cal/mol K): 28.531
Atomization energy at 0 K (kcal/mol): -1672.7482312641
Atomization energy at 298.15 K (kcal/mol): -1682.6321255231
Atomization enthalpy at 298.15 K (kcal/mol): -1691.522045526
Atomization free energy at 298.15 K (kcal/mol): -1562.9084283951