Molecule SMILES: C#CCCN(C=O)C=O
Rotational constants A, B, C (GHz): 3.83895, 0.76368, 0.66993
Dipole moment mu (Debye): 5.2274
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1596.1132
Zero-point vibrational energy (Hartree): 0.121274
Internal energy at 0 K (Hartree): -437.886095
Internal energy at 298.15 K (Hartree): -437.876437
Enthalpy at 298.15 K (Hartree): -437.875493
Free energy at 298.15 K (Hartree): -437.921795
Heat capacity at 298.15 K (cal/mol K): 33.079
Atomization energy at 0 K (kcal/mol): -1625.5827722971
Atomization energy at 298.15 K (kcal/mol): -1633.742899333
Atomization enthalpy at 298.15 K (kcal/mol): -1642.632819336
Atomization free energy at 298.15 K (kcal/mol): -1518.222257487