Molecule SMILES: C#CCN=COC(=O)N
Rotational constants A, B, C (GHz): 3.86123, 0.79979, 0.66527
Dipole moment mu (Debye): 1.9006
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1588.1107
Zero-point vibrational energy (Hartree): 0.109781
Internal energy at 0 K (Hartree): -453.94894
Internal energy at 298.15 K (Hartree): -453.939144
Enthalpy at 298.15 K (Hartree): -453.9382
Free energy at 298.15 K (Hartree): -453.984713
Heat capacity at 298.15 K (cal/mol K): 33.761
Atomization energy at 0 K (kcal/mol): -1516.414404058
Atomization energy at 298.15 K (kcal/mol): -1523.598754599
Atomization enthalpy at 298.15 K (kcal/mol): -1531.895678597
Atomization free energy at 298.15 K (kcal/mol): -1415.477071372