Molecule SMILES: OCC1NC(C#C)C1O
Rotational constants A, B, C (GHz): 2.2844, 1.24996, 1.11792
Dipole moment mu (Debye): 2.4957
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1185.4547
Zero-point vibrational energy (Hartree): 0.14658
Internal energy at 0 K (Hartree): -439.0118
Internal energy at 298.15 K (Hartree): -439.00251
Enthalpy at 298.15 K (Hartree): -439.001565
Free energy at 298.15 K (Hartree): -439.046372
Heat capacity at 298.15 K (cal/mol K): 34.544
Atomization energy at 0 K (kcal/mol): -1704.121171228
Atomization energy at 298.15 K (kcal/mol): -1714.289327064
Atomization enthalpy at 298.15 K (kcal/mol): -1724.364611568
Atomization free energy at 298.15 K (kcal/mol): -1582.6818644941