Molecule SMILES: OCC(=O)C1NC1C#C
Rotational constants A, B, C (GHz): 2.34525, 1.21239, 0.99424
Dipole moment mu (Debye): 3.9121
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1225.1522
Zero-point vibrational energy (Hartree): 0.121757
Internal energy at 0 K (Hartree): -437.828719
Internal energy at 298.15 K (Hartree): -437.819617
Enthalpy at 298.15 K (Hartree): -437.818672
Free energy at 298.15 K (Hartree): -437.863138
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1589.578815913
Atomization energy at 298.15 K (kcal/mol): -1598.087837953
Atomization enthalpy at 298.15 K (kcal/mol): -1606.977130447
Atomization free energy at 298.15 K (kcal/mol): -1481.414462074