Molecule SMILES: C#CCNc1cc[nH]c1
Rotational constants A, B, C (GHz): 3.62944, 1.02932, 0.90044
Dipole moment mu (Debye): 1.347
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.1773
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1300.0953
Zero-point vibrational energy (Hartree): 0.136665
Internal energy at 0 K (Hartree): -380.85327
Internal energy at 298.15 K (Hartree): -380.844627
Enthalpy at 298.15 K (Hartree): -380.843683
Free energy at 298.15 K (Hartree): -380.887151
Heat capacity at 298.15 K (cal/mol K): 32.68
Atomization energy at 0 K (kcal/mol): -1729.38970364
Atomization energy at 298.15 K (kcal/mol): -1739.0759325641
Atomization enthalpy at 298.15 K (kcal/mol): -1748.558848572
Atomization free energy at 298.15 K (kcal/mol): -1614.4062094981