Molecule SMILES: N=C1NC(=O)COC1=O
Rotational constants A, B, C (GHz): 3.06365, 1.49058, 1.00906
Dipole moment mu (Debye): 1.1826
Isotropic polarizability alpha (Bohr^3): 62.79
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1063.4009
Zero-point vibrational energy (Hartree): 0.090725
Internal energy at 0 K (Hartree): -489.954858
Internal energy at 298.15 K (Hartree): -489.94728
Enthalpy at 298.15 K (Hartree): -489.946336
Free energy at 298.15 K (Hartree): -489.989291
Heat capacity at 298.15 K (cal/mol K): 26.775
Atomization energy at 0 K (kcal/mol): -1383.794769471
Atomization energy at 298.15 K (kcal/mol): -1390.593201977
Atomization enthalpy at 298.15 K (kcal/mol): -1397.704133965
Atomization free energy at 298.15 K (kcal/mol): -1295.131512825