Molecule SMILES: NC(=O)C(OC=O)C=O
Rotational constants A, B, C (GHz): 2.57845, 1.17396, 0.87262
Dipole moment mu (Debye): 2.544
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1249.852
Zero-point vibrational energy (Hartree): 0.097819
Internal energy at 0 K (Hartree): -511.014478
Internal energy at 298.15 K (Hartree): -511.005225
Enthalpy at 298.15 K (Hartree): -511.00428
Free energy at 298.15 K (Hartree): -511.049452
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1433.1351746321
Atomization energy at 298.15 K (kcal/mol): -1439.771082307
Atomization enthalpy at 298.15 K (kcal/mol): -1447.474382791
Atomization free energy at 298.15 K (kcal/mol): -1338.178002716