Molecule SMILES: C#CC1=CC(=O)CNC1
Rotational constants A, B, C (GHz): 3.20897, 1.18808, 0.88752
Dipole moment mu (Debye): 3.9225
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 1246.5004
Zero-point vibrational energy (Hartree): 0.124582
Internal energy at 0 K (Hartree): -400.738303
Internal energy at 298.15 K (Hartree): -400.730207
Enthalpy at 298.15 K (Hartree): -400.729263
Free energy at 298.15 K (Hartree): -400.771066
Heat capacity at 298.15 K (cal/mol K): 30.652
Atomization energy at 0 K (kcal/mol): -1669.517814932
Atomization energy at 298.15 K (kcal/mol): -1678.6587385351
Atomization enthalpy at 298.15 K (kcal/mol): -1687.548658538
Atomization free energy at 298.15 K (kcal/mol): -1560.5703298611