Molecule SMILES: CC(=NO)CC(=O)CO
Rotational constants A, B, C (GHz): 2.89745, 0.86906, 0.76844
Dipole moment mu (Debye): 2.5027
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1504.1595
Zero-point vibrational energy (Hartree): 0.143811
Internal energy at 0 K (Hartree): -476.199027
Internal energy at 298.15 K (Hartree): -476.188664
Enthalpy at 298.15 K (Hartree): -476.18772
Free energy at 298.15 K (Hartree): -476.235921
Heat capacity at 298.15 K (cal/mol K): 36.126
Atomization energy at 0 K (kcal/mol): -1684.9319460081
Atomization energy at 298.15 K (kcal/mol): -1694.426157178
Atomization enthalpy at 298.15 K (kcal/mol): -1704.5020691911
Atomization free energy at 298.15 K (kcal/mol): -1564.6936915001