Molecule SMILES: COC(=O)C(=N)NC=O
Rotational constants A, B, C (GHz): 4.84487, 0.88013, 0.74834
Dipole moment mu (Debye): 3.2143
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1437.0337
Zero-point vibrational energy (Hartree): 0.111909
Internal energy at 0 K (Hartree): -491.139917
Internal energy at 298.15 K (Hartree): -491.130781
Enthalpy at 298.15 K (Hartree): -491.129837
Free energy at 298.15 K (Hartree): -491.174693
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1499.5783375881
Atomization energy at 298.15 K (kcal/mol): -1507.17621656
Atomization enthalpy at 298.15 K (kcal/mol): -1515.473140558
Atomization free energy at 298.15 K (kcal/mol): -1397.759354757