Molecule SMILES: COC(C(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 1.9871, 1.47304, 1.03091
Dipole moment mu (Debye): 5.7723
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1198.661
Zero-point vibrational energy (Hartree): 0.134248
Internal energy at 0 K (Hartree): -492.324012
Internal energy at 298.15 K (Hartree): -492.314075
Enthalpy at 298.15 K (Hartree): -492.313131
Free energy at 298.15 K (Hartree): -492.35932
Heat capacity at 298.15 K (cal/mol K): 35.442
Atomization energy at 0 K (kcal/mol): -1614.7569870291
Atomization energy at 298.15 K (kcal/mol): -1623.62933678
Atomization enthalpy at 298.15 K (kcal/mol): -1633.1122527881
Atomization free energy at 298.15 K (kcal/mol): -1499.9008772141