Molecule SMILES: C#CC12OCC3C1NC23
Rotational constants A, B, C (GHz): 3.04689, 1.79384, 1.30406
Dipole moment mu (Debye): 2.4259
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 956.4603
Zero-point vibrational energy (Hartree): 0.12504
Internal energy at 0 K (Hartree): -400.637076
Internal energy at 298.15 K (Hartree): -400.630182
Enthalpy at 298.15 K (Hartree): -400.629238
Free energy at 298.15 K (Hartree): -400.668143
Heat capacity at 298.15 K (cal/mol K): 28.036
Atomization energy at 0 K (kcal/mol): -1605.996961389
Atomization energy at 298.15 K (kcal/mol): -1615.89215081
Atomization enthalpy at 298.15 K (kcal/mol): -1624.782070813
Atomization free energy at 298.15 K (kcal/mol): -1495.985221054