Molecule SMILES: CC#CC1C=CC2NC12
Rotational constants A, B, C (GHz): 3.90579, 0.96476, 0.86766
Dipole moment mu (Debye): 1.3508
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1392.1493
Zero-point vibrational energy (Hartree): 0.148011
Internal energy at 0 K (Hartree): -364.763295
Internal energy at 298.15 K (Hartree): -364.754668
Enthalpy at 298.15 K (Hartree): -364.753724
Free energy at 298.15 K (Hartree): -364.798591
Heat capacity at 298.15 K (cal/mol K): 31.515
Atomization energy at 0 K (kcal/mol): -1821.5337527091
Atomization energy at 298.15 K (kcal/mol): -1832.1192020301
Atomization enthalpy at 298.15 K (kcal/mol): -1842.195114043
Atomization free energy at 298.15 K (kcal/mol): -1701.0608098351