Molecule SMILES: C#CCCn1ccnn1
Rotational constants A, B, C (GHz): 6.8657, 0.76086, 0.72395
Dipole moment mu (Debye): 4.1307
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1508.7341
Zero-point vibrational energy (Hartree): 0.124635
Internal energy at 0 K (Hartree): -396.893537
Internal energy at 298.15 K (Hartree): -396.885174
Enthalpy at 298.15 K (Hartree): -396.884229
Free energy at 298.15 K (Hartree): -396.928281
Heat capacity at 298.15 K (cal/mol K): 29.771
Atomization energy at 0 K (kcal/mol): -1606.053437199
Atomization energy at 298.15 K (kcal/mol): -1615.0261883901
Atomization enthalpy at 298.15 K (kcal/mol): -1623.915480884
Atomization free energy at 298.15 K (kcal/mol): -1497.9888572911