Molecule SMILES: O=C1NCCC(O1)C#C
Rotational constants A, B, C (GHz): 2.5123, 1.47435, 1.21719
Dipole moment mu (Debye): 5.1919
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1062.0299
Zero-point vibrational energy (Hartree): 0.125181
Internal energy at 0 K (Hartree): -437.897299
Internal energy at 298.15 K (Hartree): -437.889158
Enthalpy at 298.15 K (Hartree): -437.888214
Free energy at 298.15 K (Hartree): -437.930384
Heat capacity at 298.15 K (cal/mol K): 30.401
Atomization energy at 0 K (kcal/mol): -1632.613383133
Atomization energy at 298.15 K (kcal/mol): -1641.7254413221
Atomization enthalpy at 298.15 K (kcal/mol): -1650.615361325
Atomization free energy at 298.15 K (kcal/mol): -1523.6119322881