Molecule SMILES: CN=C1NC(=O)OCO1
Rotational constants A, B, C (GHz): 3.84263, 1.18869, 0.93478
Dipole moment mu (Debye): 3.248
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1197.0476
Zero-point vibrational energy (Hartree): 0.11393
Internal energy at 0 K (Hartree): -491.138268
Internal energy at 298.15 K (Hartree): -491.130235
Enthalpy at 298.15 K (Hartree): -491.129291
Free energy at 298.15 K (Hartree): -491.171449
Heat capacity at 298.15 K (cal/mol K): 28.638
Atomization energy at 0 K (kcal/mol): -1498.543575247
Atomization energy at 298.15 K (kcal/mol): -1506.833596646
Atomization enthalpy at 298.15 K (kcal/mol): -1515.1305206441
Atomization free energy at 298.15 K (kcal/mol): -1395.723715561