Molecule SMILES: CC(=NO)C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.44371, 1.14539, 1.00625
Dipole moment mu (Debye): 2.0965
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1287.0638
Zero-point vibrational energy (Hartree): 0.166121
Internal energy at 0 K (Hartree): -440.263564
Internal energy at 298.15 K (Hartree): -440.252688
Enthalpy at 298.15 K (Hartree): -440.251743
Free energy at 298.15 K (Hartree): -440.299749
Heat capacity at 298.15 K (cal/mol K): 38.953
Atomization energy at 0 K (kcal/mol): -1861.76272719
Atomization energy at 298.15 K (kcal/mol): -1872.71275924
Atomization enthalpy at 298.15 K (kcal/mol): -1883.974035754
Atomization free energy at 298.15 K (kcal/mol): -1727.964630701