Molecule SMILES: C#CC(C#C)C(=O)N
Rotational constants A, B, C (GHz): 2.29508, 2.03024, 1.27576
Dipole moment mu (Debye): 3.3424
Isotropic polarizability alpha (Bohr^3): 65.77
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 943.9797
Zero-point vibrational energy (Hartree): 0.092306
Internal energy at 0 K (Hartree): -361.418214
Internal energy at 298.15 K (Hartree): -361.409491
Enthalpy at 298.15 K (Hartree): -361.408547
Free energy at 298.15 K (Hartree): -361.451912
Heat capacity at 298.15 K (cal/mol K): 31.165
Atomization energy at 0 K (kcal/mol): -1372.849757493
Atomization energy at 298.15 K (kcal/mol): -1378.930947212
Atomization enthalpy at 298.15 K (kcal/mol): -1386.042506709
Atomization free energy at 298.15 K (kcal/mol): -1286.987073514