Molecule SMILES: CC(=NO)C(C=O)C=O
Rotational constants A, B, C (GHz): 2.04998, 1.27259, 0.89302
Dipole moment mu (Debye): 3.1735
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1285.2142
Zero-point vibrational energy (Hartree): 0.11929
Internal energy at 0 K (Hartree): -474.994766
Internal energy at 298.15 K (Hartree): -474.984624
Enthalpy at 298.15 K (Hartree): -474.98368
Free energy at 298.15 K (Hartree): -475.031256
Heat capacity at 298.15 K (cal/mol K): 34.166
Atomization energy at 0 K (kcal/mol): -1557.0989500731
Atomization energy at 298.15 K (kcal/mol): -1564.9547352441
Atomization enthalpy at 298.15 K (kcal/mol): -1573.844655247
Atomization free energy at 298.15 K (kcal/mol): -1449.978143701