Molecule SMILES: C#CC1C=CCC2NC12
Rotational constants A, B, C (GHz): 3.17173, 1.39594, 1.08983
Dipole moment mu (Debye): 1.9321
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1123.9594
Zero-point vibrational energy (Hartree): 0.148955
Internal energy at 0 K (Hartree): -364.763053
Internal energy at 298.15 K (Hartree): -364.755196
Enthalpy at 298.15 K (Hartree): -364.754252
Free energy at 298.15 K (Hartree): -364.795414
Heat capacity at 298.15 K (cal/mol K): 31.012
Atomization energy at 0 K (kcal/mol): -1821.3818955311
Atomization energy at 298.15 K (kcal/mol): -1832.4505267821
Atomization enthalpy at 298.15 K (kcal/mol): -1842.526438795
Atomization free energy at 298.15 K (kcal/mol): -1699.0672137421