Molecule SMILES: C(C=O)C#CCC(=O)N
Rotational constants A, B, C (GHz): 4.37608, 0.58545, 0.5381
Dipole moment mu (Debye): 2.0483
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1942.4884
Zero-point vibrational energy (Hartree): 0.121045
Internal energy at 0 K (Hartree): -437.902296
Internal energy at 298.15 K (Hartree): -437.89198
Enthalpy at 298.15 K (Hartree): -437.891036
Free energy at 298.15 K (Hartree): -437.941188
Heat capacity at 298.15 K (cal/mol K): 34.366
Atomization energy at 0 K (kcal/mol): -1635.749045606
Atomization energy at 298.15 K (kcal/mol): -1643.4962717201
Atomization enthalpy at 298.15 K (kcal/mol): -1652.386191723
Atomization free energy at 298.15 K (kcal/mol): -1530.391539524