Molecule SMILES: C#CC1(CC(=O)N1)C#C
Rotational constants A, B, C (GHz): 2.39203, 1.39389, 1.01808
Dipole moment mu (Debye): 3.2247
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1145.496
Zero-point vibrational energy (Hartree): 0.097651
Internal energy at 0 K (Hartree): -399.490418
Internal energy at 298.15 K (Hartree): -399.481667
Enthalpy at 298.15 K (Hartree): -399.480723
Free energy at 298.15 K (Hartree): -399.524168
Heat capacity at 298.15 K (cal/mol K): 32.49
Atomization energy at 0 K (kcal/mol): -1514.310366381
Atomization energy at 298.15 K (kcal/mol): -1521.263166101
Atomization enthalpy at 298.15 K (kcal/mol): -1528.967094094
Atomization free energy at 298.15 K (kcal/mol): -1419.353194465