Molecule SMILES: N=CN1C(=O)COC1=O
Rotational constants A, B, C (GHz): 2.36412, 1.87036, 1.05118
Dipole moment mu (Debye): 2.9772
Isotropic polarizability alpha (Bohr^3): 62.11
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1034.286
Zero-point vibrational energy (Hartree): 0.090002
Internal energy at 0 K (Hartree): -489.957256
Internal energy at 298.15 K (Hartree): -489.949701
Enthalpy at 298.15 K (Hartree): -489.948756
Free energy at 298.15 K (Hartree): -489.989935
Heat capacity at 298.15 K (cal/mol K): 26.686
Atomization energy at 0 K (kcal/mol): -1385.299536053
Atomization energy at 298.15 K (kcal/mol): -1392.112401266
Atomization enthalpy at 298.15 K (kcal/mol): -1399.222705745
Atomization free energy at 298.15 K (kcal/mol): -1295.535628621