Molecule SMILES: CC(COC=N)C(C)=O
Rotational constants A, B, C (GHz): 4.11798, 0.7036, 0.65063
Dipole moment mu (Debye): 1.7135
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1747.0347
Zero-point vibrational energy (Hartree): 0.167383
Internal energy at 0 K (Hartree): -440.305539
Internal energy at 298.15 K (Hartree): -440.294532
Enthalpy at 298.15 K (Hartree): -440.293588
Free energy at 298.15 K (Hartree): -440.343602
Heat capacity at 298.15 K (cal/mol K): 37.025
Atomization energy at 0 K (kcal/mol): -1888.1024174651
Atomization energy at 298.15 K (kcal/mol): -1898.970245836
Atomization enthalpy at 298.15 K (kcal/mol): -1910.232149859
Atomization free energy at 298.15 K (kcal/mol): -1755.482782878