Molecule SMILES: CC(C=O)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.67834, 1.02073, 0.95911
Dipole moment mu (Debye): 3.4046
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1299.7456
Zero-point vibrational energy (Hartree): 0.144438
Internal energy at 0 K (Hartree): -476.266603
Internal energy at 298.15 K (Hartree): -476.256134
Enthalpy at 298.15 K (Hartree): -476.25519
Free energy at 298.15 K (Hartree): -476.303415
Heat capacity at 298.15 K (cal/mol K): 36.418
Atomization energy at 0 K (kcal/mol): -1727.3364941921
Atomization energy at 298.15 K (kcal/mol): -1736.764189408
Atomization enthalpy at 298.15 K (kcal/mol): -1746.840101421
Atomization free energy at 298.15 K (kcal/mol): -1607.046783946