Molecule SMILES: C(C#N)N=COC(=O)N
Rotational constants A, B, C (GHz): 3.96489, 0.7967, 0.6661
Dipole moment mu (Debye): 4.8907
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.283
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1560.2587
Zero-point vibrational energy (Hartree): 0.099202
Internal energy at 0 K (Hartree): -470.055548
Internal energy at 298.15 K (Hartree): -470.045888
Enthalpy at 298.15 K (Hartree): -470.044944
Free energy at 298.15 K (Hartree): -470.092186
Heat capacity at 298.15 K (cal/mol K): 31.8
Atomization energy at 0 K (kcal/mol): -1434.707712186
Atomization energy at 298.15 K (kcal/mol): -1441.088223698
Atomization enthalpy at 298.15 K (kcal/mol): -1448.792151691
Atomization free energy at 298.15 K (kcal/mol): -1340.690548752