Molecule SMILES: N=C1COCOC(=O)N1
Rotational constants A, B, C (GHz): 2.37111, 1.71673, 1.03311
Dipole moment mu (Debye): 2.6113
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1080.4378
Zero-point vibrational energy (Hartree): 0.11485
Internal energy at 0 K (Hartree): -491.117142
Internal energy at 298.15 K (Hartree): -491.109507
Enthalpy at 298.15 K (Hartree): -491.108563
Free energy at 298.15 K (Hartree): -491.150173
Heat capacity at 298.15 K (cal/mol K): 27.843
Atomization energy at 0 K (kcal/mol): -1485.2868201131
Atomization energy at 298.15 K (kcal/mol): -1493.826590094
Atomization enthalpy at 298.15 K (kcal/mol): -1502.123514092
Atomization free energy at 298.15 K (kcal/mol): -1382.372834077