Molecule SMILES: CN(C(=O)N)C(=O)OC
Rotational constants A, B, C (GHz): 3.30643, 1.1571, 0.86649
Dipole moment mu (Debye): 2.8907
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1290.6816
Zero-point vibrational energy (Hartree): 0.134954
Internal energy at 0 K (Hartree): -492.366474
Internal energy at 298.15 K (Hartree): -492.356544
Enthalpy at 298.15 K (Hartree): -492.3556
Free energy at 298.15 K (Hartree): -492.401944
Heat capacity at 298.15 K (cal/mol K): 34.344
Atomization energy at 0 K (kcal/mol): -1641.4022741871
Atomization energy at 298.15 K (kcal/mol): -1650.2790165011
Atomization enthalpy at 298.15 K (kcal/mol): -1659.761932509
Atomization free energy at 298.15 K (kcal/mol): -1526.64782083