Molecule SMILES: C1CN(C(=O)C1=O)C=O
Rotational constants A, B, C (GHz): 3.12761, 1.38486, 0.97445
Dipole moment mu (Debye): 6.6226
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0932
HOMO-LUMO gap (Hartree): 0.1562
Electronic spatial extent r2 (Bohr^2): 1116.2289
Zero-point vibrational energy (Hartree): 0.100455
Internal energy at 0 K (Hartree): -473.886694
Internal energy at 298.15 K (Hartree): -473.878638
Enthalpy at 298.15 K (Hartree): -473.877694
Free energy at 298.15 K (Hartree): -473.920235
Heat capacity at 298.15 K (cal/mol K): 28.053
Atomization energy at 0 K (kcal/mol): -1489.625417339
Atomization energy at 298.15 K (kcal/mol): -1497.013080796
Atomization enthalpy at 298.15 K (kcal/mol): -1504.717008789
Atomization free energy at 298.15 K (kcal/mol): -1394.025048698