Molecule SMILES: C#CC(=O)NC(=O)CO
Rotational constants A, B, C (GHz): 4.22737, 0.81397, 0.68548
Dipole moment mu (Debye): 7.169
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1524.4265
Zero-point vibrational energy (Hartree): 0.097182
Internal energy at 0 K (Hartree): -473.818204
Internal energy at 298.15 K (Hartree): -473.808385
Enthalpy at 298.15 K (Hartree): -473.807441
Free energy at 298.15 K (Hartree): -473.854506
Heat capacity at 298.15 K (cal/mol K): 32.982
Atomization energy at 0 K (kcal/mol): -1446.647325929
Atomization energy at 298.15 K (kcal/mol): -1452.928691019
Atomization enthalpy at 298.15 K (kcal/mol): -1460.632619012
Atomization free energy at 298.15 K (kcal/mol): -1352.7795096371