Molecule SMILES: C#CC1OC11CC2NC12
Rotational constants A, B, C (GHz): 3.79072, 1.14425, 1.0723
Dipole moment mu (Debye): 1.8671
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1149.8254
Zero-point vibrational energy (Hartree): 0.12287
Internal energy at 0 K (Hartree): -400.635405
Internal energy at 298.15 K (Hartree): -400.627596
Enthalpy at 298.15 K (Hartree): -400.626652
Free energy at 298.15 K (Hartree): -400.667814
Heat capacity at 298.15 K (cal/mol K): 30.284
Atomization energy at 0 K (kcal/mol): -1604.9483938501
Atomization energy at 298.15 K (kcal/mol): -1614.269412536
Atomization enthalpy at 298.15 K (kcal/mol): -1623.159332539
Atomization free energy at 298.15 K (kcal/mol): -1495.778770593