Molecule SMILES: C#CC1=CCNC(=O)C1
Rotational constants A, B, C (GHz): 3.26548, 1.16631, 0.86846
Dipole moment mu (Debye): 3.571
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1263.2523
Zero-point vibrational energy (Hartree): 0.12475
Internal energy at 0 K (Hartree): -400.767371
Internal energy at 298.15 K (Hartree): -400.759044
Enthalpy at 298.15 K (Hartree): -400.7581
Free energy at 298.15 K (Hartree): -400.800831
Heat capacity at 298.15 K (cal/mol K): 30.924
Atomization energy at 0 K (kcal/mol): -1687.7582465441
Atomization energy at 298.15 K (kcal/mol): -1696.754215568
Atomization enthalpy at 298.15 K (kcal/mol): -1705.644135571
Atomization free energy at 298.15 K (kcal/mol): -1579.2481352461