Molecule SMILES: O=C1NCC(O1)C#C
Rotational constants A, B, C (GHz): 5.31069, 1.43069, 1.19552
Dipole moment mu (Debye): 4.8037
Isotropic polarizability alpha (Bohr^3): 60.28
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 943.7013
Zero-point vibrational energy (Hartree): 0.096147
Internal energy at 0 K (Hartree): -398.609447
Internal energy at 298.15 K (Hartree): -398.602419
Enthalpy at 298.15 K (Hartree): -398.601475
Free energy at 298.15 K (Hartree): -398.640965
Heat capacity at 298.15 K (cal/mol K): 25.717
Atomization energy at 0 K (kcal/mol): -1356.174333327
Atomization energy at 298.15 K (kcal/mol): -1363.3185232921
Atomization enthalpy at 298.15 K (kcal/mol): -1370.430082789
Atomization free energy at 298.15 K (kcal/mol): -1268.687656056