Molecule SMILES: O=C1CNCC(O1)C#C
Rotational constants A, B, C (GHz): 2.54292, 1.44215, 1.16874
Dipole moment mu (Debye): 3.8235
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1080.6378
Zero-point vibrational energy (Hartree): 0.124721
Internal energy at 0 K (Hartree): -437.871686
Internal energy at 298.15 K (Hartree): -437.863556
Enthalpy at 298.15 K (Hartree): -437.862611
Free energy at 298.15 K (Hartree): -437.90484
Heat capacity at 298.15 K (cal/mol K): 30.374
Atomization energy at 0 K (kcal/mol): -1616.5409951161
Atomization energy at 298.15 K (kcal/mol): -1625.659955904
Atomization enthalpy at 298.15 K (kcal/mol): -1634.549248398
Atomization free energy at 298.15 K (kcal/mol): -1507.582842392