Molecule SMILES: C(C(=O)N(C=O)C=O)O
Rotational constants A, B, C (GHz): 3.17158, 1.05626, 0.79777
Dipole moment mu (Debye): 4.9838
Isotropic polarizability alpha (Bohr^3): 61.75
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1316.4929
Zero-point vibrational energy (Hartree): 0.097247
Internal energy at 0 K (Hartree): -510.997273
Internal energy at 298.15 K (Hartree): -510.987709
Enthalpy at 298.15 K (Hartree): -510.986765
Free energy at 298.15 K (Hartree): -511.033128
Heat capacity at 298.15 K (cal/mol K): 31.617
Atomization energy at 0 K (kcal/mol): -1422.3388822871
Atomization energy at 298.15 K (kcal/mol): -1428.779634663
Atomization enthalpy at 298.15 K (kcal/mol): -1436.483562656
Atomization free energy at 298.15 K (kcal/mol): -1327.9345458