Molecule SMILES: CC(OC=N)C(C)C=O
Rotational constants A, B, C (GHz): 2.40599, 0.98109, 0.88992
Dipole moment mu (Debye): 4.1942
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1425.7439
Zero-point vibrational energy (Hartree): 0.16712
Internal energy at 0 K (Hartree): -440.296658
Internal energy at 298.15 K (Hartree): -440.28584
Enthalpy at 298.15 K (Hartree): -440.284896
Free energy at 298.15 K (Hartree): -440.334403
Heat capacity at 298.15 K (cal/mol K): 37.026
Atomization energy at 0 K (kcal/mol): -1882.529510036
Atomization energy at 298.15 K (kcal/mol): -1893.515937608
Atomization enthalpy at 298.15 K (kcal/mol): -1904.777841631
Atomization free energy at 298.15 K (kcal/mol): -1749.710327587