Molecule SMILES: CCOC(=N)NC(=O)N
Rotational constants A, B, C (GHz): 2.82237, 0.99046, 0.76735
Dipole moment mu (Debye): 3.401
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1487.9654
Zero-point vibrational energy (Hartree): 0.14688
Internal energy at 0 K (Hartree): -472.453589
Internal energy at 298.15 K (Hartree): -472.443483
Enthalpy at 298.15 K (Hartree): -472.442538
Free energy at 298.15 K (Hartree): -472.489928
Heat capacity at 298.15 K (cal/mol K): 35.578
Atomization energy at 0 K (kcal/mol): -1683.7967822271
Atomization energy at 298.15 K (kcal/mol): -1693.451635701
Atomization enthalpy at 298.15 K (kcal/mol): -1703.526920205
Atomization free energy at 298.15 K (kcal/mol): -1562.8500700581