Molecule SMILES: O=C1CC(CCN1)C#C
Rotational constants A, B, C (GHz): 3.0872, 1.14966, 0.86874
Dipole moment mu (Debye): 3.667
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1292.205
Zero-point vibrational energy (Hartree): 0.148936
Internal energy at 0 K (Hartree): -401.965964
Internal energy at 298.15 K (Hartree): -401.957482
Enthalpy at 298.15 K (Hartree): -401.956538
Free energy at 298.15 K (Hartree): -401.999251
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1812.0345214671
Atomization energy at 298.15 K (kcal/mol): -1822.7103320841
Atomization enthalpy at 298.15 K (kcal/mol): -1832.786244097
Atomization free energy at 298.15 K (kcal/mol): -1690.0448893401