Molecule SMILES: OCC1NC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.50336, 1.14337, 0.93704
Dipole moment mu (Debye): 2.3945
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1267.4067
Zero-point vibrational energy (Hartree): 0.122315
Internal energy at 0 K (Hartree): -437.828553
Internal energy at 298.15 K (Hartree): -437.819514
Enthalpy at 298.15 K (Hartree): -437.81857
Free energy at 298.15 K (Hartree): -437.86331
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -1589.474649419
Atomization energy at 298.15 K (kcal/mol): -1598.023204526
Atomization enthalpy at 298.15 K (kcal/mol): -1606.913124529
Atomization free energy at 298.15 K (kcal/mol): -1481.522393622