Molecule SMILES: CN(C=O)C(CO)C=O
Rotational constants A, B, C (GHz): 1.88005, 1.30555, 1.14679
Dipole moment mu (Debye): 5.1507
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1207.7785
Zero-point vibrational energy (Hartree): 0.14468
Internal energy at 0 K (Hartree): -476.237161
Internal energy at 298.15 K (Hartree): -476.226907
Enthalpy at 298.15 K (Hartree): -476.225962
Free energy at 298.15 K (Hartree): -476.273227
Heat capacity at 298.15 K (cal/mol K): 34.967
Atomization energy at 0 K (kcal/mol): -1708.8613742141
Atomization energy at 298.15 K (kcal/mol): -1718.423983865
Atomization enthalpy at 298.15 K (kcal/mol): -1728.499268369
Atomization free energy at 298.15 K (kcal/mol): -1588.103542254