Molecule SMILES: CC(C)(COC=N)C=O
Rotational constants A, B, C (GHz): 2.97902, 0.86519, 0.7877
Dipole moment mu (Debye): 0.9646
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1518.9204
Zero-point vibrational energy (Hartree): 0.167035
Internal energy at 0 K (Hartree): -440.296286
Internal energy at 298.15 K (Hartree): -440.285419
Enthalpy at 298.15 K (Hartree): -440.284474
Free energy at 298.15 K (Hartree): -440.333962
Heat capacity at 298.15 K (cal/mol K): 37.264
Atomization energy at 0 K (kcal/mol): -1882.2960766881
Atomization energy at 298.15 K (kcal/mol): -1893.251756319
Atomization enthalpy at 298.15 K (kcal/mol): -1904.513032833
Atomization free energy at 298.15 K (kcal/mol): -1749.433596118