Molecule SMILES: C#CCC12OC3C1NC23
Rotational constants A, B, C (GHz): 3.75594, 1.23314, 1.14099
Dipole moment mu (Debye): 1.6059
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1094.6566
Zero-point vibrational energy (Hartree): 0.122761
Internal energy at 0 K (Hartree): -400.592836
Internal energy at 298.15 K (Hartree): -400.585234
Enthalpy at 298.15 K (Hartree): -400.58429
Free energy at 298.15 K (Hartree): -400.625291
Heat capacity at 298.15 K (cal/mol K): 29.477
Atomization energy at 0 K (kcal/mol): -1578.235963229
Atomization energy at 298.15 K (kcal/mol): -1587.6868762781
Atomization enthalpy at 298.15 K (kcal/mol): -1596.576796281
Atomization free energy at 298.15 K (kcal/mol): -1469.095205386