Molecule SMILES: CCC(=NO)C(O)CO
Rotational constants A, B, C (GHz): 2.07802, 1.25965, 0.85943
Dipole moment mu (Debye): 2.3207
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1371.6748
Zero-point vibrational energy (Hartree): 0.168584
Internal energy at 0 K (Hartree): -477.375729
Internal energy at 298.15 K (Hartree): -477.365203
Enthalpy at 298.15 K (Hartree): -477.364259
Free energy at 298.15 K (Hartree): -477.411468
Heat capacity at 298.15 K (cal/mol K): 38.291
Atomization energy at 0 K (kcal/mol): -1795.471421412
Atomization energy at 298.15 K (kcal/mol): -1806.640454103
Atomization enthalpy at 298.15 K (kcal/mol): -1817.902358126
Atomization free energy at 298.15 K (kcal/mol): -1661.137432237