Molecule SMILES: COC1OC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.37294, 1.54818, 0.99513
Dipole moment mu (Debye): 1.6115
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1144.2223
Zero-point vibrational energy (Hartree): 0.11299
Internal energy at 0 K (Hartree): -491.133334
Internal energy at 298.15 K (Hartree): -491.125078
Enthalpy at 298.15 K (Hartree): -491.124134
Free energy at 298.15 K (Hartree): -491.166892
Heat capacity at 298.15 K (cal/mol K): 29.425
Atomization energy at 0 K (kcal/mol): -1495.4474458411
Atomization energy at 298.15 K (kcal/mol): -1503.597532733
Atomization enthalpy at 298.15 K (kcal/mol): -1511.8944567311
Atomization free energy at 298.15 K (kcal/mol): -1392.8641570481