Molecule SMILES: COCC(=O)NC(=O)N
Rotational constants A, B, C (GHz): 2.63924, 1.03235, 0.79706
Dipole moment mu (Debye): 5.9502
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1416.2973
Zero-point vibrational energy (Hartree): 0.134643
Internal energy at 0 K (Hartree): -492.332507
Internal energy at 298.15 K (Hartree): -492.322556
Enthalpy at 298.15 K (Hartree): -492.321612
Free energy at 298.15 K (Hartree): -492.368695
Heat capacity at 298.15 K (cal/mol K): 34.403
Atomization energy at 0 K (kcal/mol): -1620.0876759841
Atomization energy at 298.15 K (kcal/mol): -1628.951240609
Atomization enthalpy at 298.15 K (kcal/mol): -1638.434156617
Atomization free energy at 298.15 K (kcal/mol): -1505.7837740891