Molecule SMILES: C#CCNc1ccon1
Rotational constants A, B, C (GHz): 3.61515, 1.01351, 0.95272
Dipole moment mu (Debye): 2.9799
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1246.5802
Zero-point vibrational energy (Hartree): 0.112646
Internal energy at 0 K (Hartree): -416.753991
Internal energy at 298.15 K (Hartree): -416.745847
Enthalpy at 298.15 K (Hartree): -416.744903
Free energy at 298.15 K (Hartree): -416.788074
Heat capacity at 298.15 K (cal/mol K): 29.734
Atomization energy at 0 K (kcal/mol): -1530.75800478
Atomization energy at 298.15 K (kcal/mol): -1538.9796276981
Atomization enthalpy at 298.15 K (kcal/mol): -1547.2765516961
Atomization free energy at 298.15 K (kcal/mol): -1429.016205556