Molecule SMILES: C#CC1C=CC2CCN12
Rotational constants A, B, C (GHz): 3.11975, 1.5148, 1.17186
Dipole moment mu (Debye): 1.2861
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1067.5579
Zero-point vibrational energy (Hartree): 0.148543
Internal energy at 0 K (Hartree): -364.754388
Internal energy at 298.15 K (Hartree): -364.746708
Enthalpy at 298.15 K (Hartree): -364.745764
Free energy at 298.15 K (Hartree): -364.786494
Heat capacity at 298.15 K (cal/mol K): 30.325
Atomization energy at 0 K (kcal/mol): -1815.9445300461
Atomization energy at 298.15 K (kcal/mol): -1827.1242303901
Atomization enthalpy at 298.15 K (kcal/mol): -1837.200142403
Atomization free energy at 298.15 K (kcal/mol): -1693.4698334621