Molecule SMILES: C#CC(=O)c1ccn[nH]1
Rotational constants A, B, C (GHz): 3.54269, 1.28296, 0.94187
Dipole moment mu (Debye): 2.3477
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1138.7289
Zero-point vibrational energy (Hartree): 0.090137
Internal energy at 0 K (Hartree): -415.605991
Internal energy at 298.15 K (Hartree): -415.598425
Enthalpy at 298.15 K (Hartree): -415.597481
Free energy at 298.15 K (Hartree): -415.63858
Heat capacity at 298.15 K (cal/mol K): 27.497
Atomization energy at 0 K (kcal/mol): -1438.2292926941
Atomization energy at 298.15 K (kcal/mol): -1445.0365103261
Atomization enthalpy at 298.15 K (kcal/mol): -1452.147442314
Atomization free energy at 298.15 K (kcal/mol): -1348.920956796