Molecule SMILES: O=C(NCC1CN1)C#C
Rotational constants A, B, C (GHz): 4.3705, 0.73047, 0.64643
Dipole moment mu (Debye): 2.6061
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1673.948
Zero-point vibrational energy (Hartree): 0.13508
Internal energy at 0 K (Hartree): -417.966154
Internal energy at 298.15 K (Hartree): -417.956761
Enthalpy at 298.15 K (Hartree): -417.955817
Free energy at 298.15 K (Hartree): -418.001983
Heat capacity at 298.15 K (cal/mol K): 33.25
Atomization energy at 0 K (kcal/mol): -1663.5495768331
Atomization energy at 298.15 K (kcal/mol): -1672.764546498
Atomization enthalpy at 298.15 K (kcal/mol): -1682.247462506
Atomization free energy at 298.15 K (kcal/mol): -1549.5324465511