Molecule SMILES: CC(=O)NC(C#C)C#C
Rotational constants A, B, C (GHz): 2.26545, 1.07723, 0.85409
Dipole moment mu (Debye): 3.2507
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1390.37
Zero-point vibrational energy (Hartree): 0.119905
Internal energy at 0 K (Hartree): -400.704017
Internal energy at 298.15 K (Hartree): -400.693657
Enthalpy at 298.15 K (Hartree): -400.692713
Free energy at 298.15 K (Hartree): -400.741337
Heat capacity at 298.15 K (cal/mol K): 35.941
Atomization energy at 0 K (kcal/mol): -1648.003041358
Atomization energy at 298.15 K (kcal/mol): -1655.723284585
Atomization enthalpy at 298.15 K (kcal/mol): -1664.613204588
Atomization free energy at 298.15 K (kcal/mol): -1541.9151148