Molecule SMILES: O=C1NCCC(N1)C#C
Rotational constants A, B, C (GHz): 2.53399, 1.40814, 1.14732
Dipole moment mu (Debye): 3.9943
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1108.7519
Zero-point vibrational energy (Hartree): 0.138029
Internal energy at 0 K (Hartree): -418.023911
Internal energy at 298.15 K (Hartree): -418.015622
Enthalpy at 298.15 K (Hartree): -418.014678
Free energy at 298.15 K (Hartree): -418.05701
Heat capacity at 298.15 K (cal/mol K): 31.533
Atomization energy at 0 K (kcal/mol): -1699.792614146
Atomization energy at 298.15 K (kcal/mol): -1709.700353747
Atomization enthalpy at 298.15 K (kcal/mol): -1719.183269755
Atomization free energy at 298.15 K (kcal/mol): -1584.062384294